REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1yqo_1_A DATA FIRST_RESID 3 DATA SEQUENCE KEMPQPKTFG ELKNLPLLNT DKPVQALMKI ADELGEIFKF EAPGRVTRYL DATA SEQUENCE SSQRLIKEAC DESRFDKNLS QALKFVRDFA GDGLFTSWTH EKNWKKAHNI DATA SEQUENCE LLPSFSQQAM KGYHAMMVDI AVQLVQKWER LNADEHIEVP EDMTRLTLDT DATA SEQUENCE IGLCGFNYRF NSFYRDQPHP FITSMVRALD EAMNKLXXXX XXXXXXXXNK DATA SEQUENCE RQFQEDIKVM NDLVDKIIAD RKASGEQSDD LLTHMLNGKD PETGEPLDDE DATA SEQUENCE NIRYQIITFL IAGHEATSGL LSFALYFLVK NPHVLQKAAE EAARVLVDPV DATA SEQUENCE PSYKQVKQLK YVGMVLNEAL RLWPTAPAFS LYAKEDTVLG GEYPLEKGDE DATA SEQUENCE LMVLIPQLHR DKTIWGDDVE EFRPERFENP SAIPQHAFKP FGNGQRACIG DATA SEQUENCE QQFALHEATL VLGMMLKHFD FEDHTNYELD IKETLTLKPE GFVVKAKSKK DATA SEQUENCE IPL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.608 176.600 0.013 0.000 0.988 3 K CA 0.000 56.194 56.287 -0.155 0.000 0.838 3 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 4 E N 1.799 122.048 120.200 0.082 0.000 2.289 4 E HA 0.396 4.703 4.350 -0.071 0.000 0.278 4 E C -0.537 176.195 176.600 0.220 0.000 1.032 4 E CA -0.195 56.285 56.400 0.134 0.000 0.854 4 E CB 0.504 30.252 29.700 0.080 0.000 1.046 4 E HN 0.320 nan 8.360 nan 0.000 0.409 5 M N 3.808 123.548 119.600 0.234 0.000 2.185 5 M HA 0.309 4.746 4.480 -0.071 0.000 0.357 5 M C -2.097 174.282 176.300 0.131 0.000 1.260 5 M CA -1.666 53.745 55.300 0.185 0.000 1.124 5 M CB 1.140 33.795 32.600 0.091 0.000 1.600 5 M HN 0.389 nan 8.290 nan 0.000 0.467 6 P HA 0.012 nan 4.420 nan 0.000 0.269 6 P C -1.746 175.640 177.300 0.144 0.000 1.217 6 P CA -0.011 63.157 63.100 0.114 0.000 0.783 6 P CB 0.414 32.183 31.700 0.114 0.000 0.898 7 Q N 1.048 120.902 119.800 0.090 0.000 2.320 7 Q HA 0.410 4.707 4.340 -0.071 0.000 0.272 7 Q C -2.758 173.240 176.000 -0.003 0.000 1.023 7 Q CA -1.704 54.157 55.803 0.095 0.000 0.855 7 Q CB 2.185 30.965 28.738 0.070 0.000 1.367 7 Q HN 0.236 nan 8.270 nan 0.000 0.406 8 P HA 0.116 nan 4.420 nan 0.000 0.289 8 P C -1.085 176.160 177.300 -0.093 0.000 1.299 8 P CA -0.480 62.560 63.100 -0.100 0.000 0.766 8 P CB 0.557 32.177 31.700 -0.133 0.000 1.226 9 K N 0.223 120.560 120.400 -0.106 0.000 2.511 9 K HA 0.096 4.374 4.320 -0.071 0.000 0.280 9 K C 0.019 176.484 176.600 -0.225 0.000 1.008 9 K CA 0.213 56.375 56.287 -0.208 0.000 1.050 9 K CB -0.153 32.178 32.500 -0.281 0.000 0.889 9 K HN 0.535 nan 8.250 nan 0.000 0.484 10 T N 0.855 115.232 114.554 -0.295 0.000 2.943 10 T HA 0.472 4.780 4.350 -0.071 0.000 0.284 10 T C -0.233 174.238 174.700 -0.381 0.000 1.015 10 T CA -0.774 61.223 62.100 -0.172 0.000 1.042 10 T CB 0.629 69.438 68.868 -0.100 0.000 1.055 10 T HN 0.367 nan 8.240 nan 0.000 0.500 11 F N 1.146 121.060 119.950 -0.060 0.000 2.523 11 F HA 0.573 5.057 4.527 -0.073 0.000 0.322 11 F C 1.449 177.229 175.800 -0.033 0.000 1.361 11 F CA -0.393 57.583 58.000 -0.040 0.000 1.151 11 F CB 0.281 39.261 39.000 -0.034 0.000 1.391 11 F HN 1.206 nan 8.300 nan 0.000 0.566 12 G N 1.012 109.849 108.800 0.062 0.000 2.622 12 G HA2 -0.432 3.485 3.960 -0.071 0.000 0.307 12 G HA3 -0.432 3.485 3.960 -0.071 0.000 0.307 12 G C 1.202 176.128 174.900 0.043 0.000 1.226 12 G CA 1.018 46.142 45.100 0.040 0.000 0.997 12 G HN 0.593 nan 8.290 nan 0.000 0.551 13 E N -1.029 119.196 120.200 0.041 0.000 2.268 13 E HA 0.269 4.577 4.350 -0.071 0.000 0.195 13 E C 2.585 179.207 176.600 0.037 0.000 0.995 13 E CA 1.864 58.283 56.400 0.032 0.000 0.836 13 E CB -0.151 29.565 29.700 0.026 0.000 0.763 13 E HN 0.639 nan 8.360 nan 0.000 0.491 14 L N 0.124 121.382 121.223 0.057 0.000 2.552 14 L HA 0.085 4.382 4.340 -0.071 0.000 0.227 14 L C 1.249 178.148 176.870 0.049 0.000 1.146 14 L CA 0.640 55.508 54.840 0.047 0.000 0.858 14 L CB -0.463 41.616 42.059 0.033 0.000 0.969 14 L HN 0.222 nan 8.230 nan 0.000 0.451 15 K N -0.243 120.192 120.400 0.058 0.000 1.779 15 K HA -0.361 3.917 4.320 -0.071 0.000 0.128 15 K C 1.090 177.710 176.600 0.033 0.000 1.288 15 K CA 2.124 58.420 56.287 0.015 0.000 0.398 15 K CB -1.403 31.078 32.500 -0.032 0.000 0.609 15 K HN 0.269 nan 8.250 nan 0.000 0.874 16 N N 1.140 119.737 118.700 -0.172 0.000 2.412 16 N HA 0.021 4.718 4.740 -0.071 0.000 0.184 16 N C 1.491 176.873 175.510 -0.212 0.000 1.101 16 N CA 0.314 53.163 53.050 -0.335 0.000 0.881 16 N CB 0.021 37.795 38.487 -1.189 0.000 0.969 16 N HN 0.255 nan 8.380 nan 0.000 0.459 17 L N 2.007 123.181 121.223 -0.082 0.000 2.051 17 L HA -0.117 4.180 4.340 -0.071 0.000 0.214 17 L C -0.991 175.875 176.870 -0.008 0.000 1.076 17 L CA 2.089 56.964 54.840 0.058 0.000 0.758 17 L CB -1.069 41.020 42.059 0.050 0.000 0.890 17 L HN 0.079 nan 8.230 nan 0.000 0.433 18 P HA -0.166 nan 4.420 nan 0.000 0.221 18 P C 1.961 179.103 177.300 -0.264 0.000 1.145 18 P CA 1.226 64.083 63.100 -0.405 0.000 0.795 18 P CB -0.099 30.967 31.700 -1.056 0.000 0.775 19 L N -1.738 119.436 121.223 -0.082 0.000 2.275 19 L HA -0.086 4.212 4.340 -0.071 0.000 0.215 19 L C 1.738 178.675 176.870 0.111 0.000 1.119 19 L CA 0.992 55.885 54.840 0.089 0.000 0.790 19 L CB -0.556 41.648 42.059 0.242 0.000 0.919 19 L HN 0.034 nan 8.230 nan 0.000 0.443 20 L N -1.098 120.207 121.223 0.137 0.000 2.769 20 L HA 0.102 4.399 4.340 -0.071 0.000 0.240 20 L C 0.809 177.697 176.870 0.030 0.000 1.163 20 L CA 0.016 54.905 54.840 0.081 0.000 0.962 20 L CB -0.341 41.779 42.059 0.102 0.000 1.258 20 L HN 0.216 nan 8.230 nan 0.000 0.513 21 N N 1.268 119.965 118.700 -0.005 0.000 3.103 21 N HA 0.023 4.720 4.740 -0.071 0.000 0.305 21 N C -0.308 175.186 175.510 -0.026 0.000 1.232 21 N CA 0.040 53.072 53.050 -0.030 0.000 1.190 21 N CB 0.264 38.704 38.487 -0.077 0.000 1.461 21 N HN 0.068 nan 8.380 nan 0.000 0.538 22 T N -0.741 113.806 114.554 -0.012 0.000 2.885 22 T HA 0.091 4.398 4.350 -0.071 0.000 0.322 22 T C 0.019 174.714 174.700 -0.009 0.000 1.387 22 T CA -0.693 61.400 62.100 -0.012 0.000 1.041 22 T CB 1.309 70.172 68.868 -0.009 0.000 1.287 22 T HN 0.041 nan 8.240 nan 0.000 0.491 23 D N 1.846 122.239 120.400 -0.012 0.000 2.310 23 D HA 0.071 4.668 4.640 -0.071 0.000 0.212 23 D C 0.420 176.714 176.300 -0.011 0.000 0.965 23 D CA 1.077 55.070 54.000 -0.012 0.000 0.879 23 D CB 0.299 41.089 40.800 -0.017 0.000 0.921 23 D HN 0.469 nan 8.370 nan 0.000 0.510 24 K N 0.372 120.765 120.400 -0.012 0.000 3.084 24 K HA 0.164 4.441 4.320 -0.071 0.000 0.172 24 K C -1.990 174.608 176.600 -0.004 0.000 1.078 24 K CA -1.144 55.136 56.287 -0.011 0.000 0.875 24 K CB 2.192 34.678 32.500 -0.024 0.000 1.064 24 K HN -0.085 nan 8.250 nan 0.000 0.597 25 P HA -0.139 nan 4.420 nan 0.000 0.216 25 P C 1.443 178.725 177.300 -0.030 0.000 1.153 25 P CA 0.802 63.892 63.100 -0.018 0.000 0.848 25 P CB 0.272 31.962 31.700 -0.015 0.000 0.787 26 V N 0.415 120.330 119.914 0.001 0.000 2.343 26 V HA -0.252 3.826 4.120 -0.071 0.000 0.247 26 V C 2.770 178.890 176.094 0.043 0.000 1.051 26 V CA 1.917 64.229 62.300 0.021 0.000 1.036 26 V CB -1.422 30.442 31.823 0.068 0.000 0.654 26 V HN 0.128 nan 8.190 nan 0.000 0.451 27 Q N -0.366 119.469 119.800 0.058 0.000 2.124 27 Q HA -0.138 4.159 4.340 -0.071 0.000 0.202 27 Q C 2.413 178.437 176.000 0.039 0.000 0.977 27 Q CA 1.640 57.493 55.803 0.084 0.000 0.850 27 Q CB -0.411 28.362 28.738 0.059 0.000 0.901 27 Q HN 0.686 nan 8.270 nan 0.000 0.429 28 A N 0.869 123.692 122.820 0.005 0.000 1.877 28 A HA -0.185 4.093 4.320 -0.071 0.000 0.216 28 A C 2.054 179.609 177.584 -0.047 0.000 1.186 28 A CA 1.218 53.245 52.037 -0.016 0.000 0.620 28 A CB -0.745 18.247 19.000 -0.014 0.000 0.822 28 A HN 0.307 nan 8.150 nan 0.000 0.443 29 L N -1.236 119.943 121.223 -0.075 0.000 2.083 29 L HA -0.226 4.071 4.340 -0.071 0.000 0.209 29 L C 2.850 179.713 176.870 -0.013 0.000 1.083 29 L CA 1.554 56.332 54.840 -0.103 0.000 0.752 29 L CB -0.467 41.449 42.059 -0.239 0.000 0.899 29 L HN 0.422 nan 8.230 nan 0.000 0.433 30 M N -0.632 118.977 119.600 0.015 0.000 2.117 30 M HA -0.251 4.186 4.480 -0.071 0.000 0.262 30 M C 2.380 178.689 176.300 0.015 0.000 1.065 30 M CA 1.721 57.044 55.300 0.039 0.000 1.114 30 M CB -0.322 32.316 32.600 0.062 0.000 1.361 30 M HN 0.107 nan 8.290 nan 0.000 0.408 31 K N 1.035 121.433 120.400 -0.004 0.000 2.057 31 K HA -0.121 4.157 4.320 -0.071 0.000 0.206 31 K C 1.691 178.241 176.600 -0.082 0.000 1.050 31 K CA 1.274 57.547 56.287 -0.025 0.000 0.935 31 K CB -0.103 32.386 32.500 -0.017 0.000 0.715 31 K HN 0.271 nan 8.250 nan 0.000 0.439 32 I N 0.969 121.444 120.570 -0.159 0.000 2.179 32 I HA -0.276 3.851 4.170 -0.071 0.000 0.242 32 I C 2.472 178.378 176.117 -0.353 0.000 1.088 32 I CA 1.251 62.337 61.300 -0.356 0.000 1.357 32 I CB -0.402 37.219 38.000 -0.631 0.000 1.051 32 I HN 0.240 nan 8.210 nan 0.000 0.409 33 A N 0.398 123.144 122.820 -0.122 0.000 1.940 33 A HA -0.263 4.014 4.320 -0.071 0.000 0.219 33 A C 1.965 179.578 177.584 0.048 0.000 1.176 33 A CA 2.138 54.254 52.037 0.132 0.000 0.631 33 A CB -0.624 18.527 19.000 0.252 0.000 0.814 33 A HN 0.358 nan 8.150 nan 0.000 0.446 34 D N -0.845 119.560 120.400 0.009 0.000 2.144 34 D HA -0.149 4.449 4.640 -0.071 0.000 0.199 34 D C 1.909 178.206 176.300 -0.004 0.000 0.984 34 D CA 1.473 55.478 54.000 0.009 0.000 0.834 34 D CB -0.183 40.619 40.800 0.004 0.000 0.955 34 D HN 0.753 nan 8.370 nan 0.000 0.465 35 E N -0.194 119.982 120.200 -0.040 0.000 2.086 35 E HA -0.022 4.286 4.350 -0.071 0.000 0.190 35 E C 1.980 178.560 176.600 -0.034 0.000 0.975 35 E CA 0.312 56.685 56.400 -0.046 0.000 0.813 35 E CB 0.206 29.858 29.700 -0.079 0.000 0.768 35 E HN 0.215 nan 8.360 nan 0.000 0.457 36 L N -0.642 120.553 121.223 -0.047 0.000 2.513 36 L HA 0.307 4.604 4.340 -0.071 0.000 0.222 36 L C 1.223 178.142 176.870 0.082 0.000 1.096 36 L CA 0.300 55.141 54.840 0.001 0.000 0.857 36 L CB 0.513 42.542 42.059 -0.051 0.000 1.026 36 L HN 0.325 nan 8.230 nan 0.000 0.469 37 G N 1.509 110.368 108.800 0.100 0.000 2.416 37 G HA2 -0.246 3.671 3.960 -0.071 0.000 0.203 37 G HA3 -0.246 3.671 3.960 -0.071 0.000 0.203 37 G C 0.406 175.390 174.900 0.139 0.000 1.227 37 G CA 0.084 45.247 45.100 0.106 0.000 1.041 37 G HN 0.362 nan 8.290 nan 0.000 0.546 38 E N -0.429 119.828 120.200 0.095 0.000 2.435 38 E HA 0.323 4.630 4.350 -0.071 0.000 0.195 38 E C 1.098 177.693 176.600 -0.009 0.000 1.029 38 E CA 0.968 57.400 56.400 0.053 0.000 0.865 38 E CB 0.760 30.486 29.700 0.044 0.000 0.833 38 E HN 0.825 nan 8.360 nan 0.000 0.510 39 I N 0.616 121.182 120.570 -0.007 0.000 2.680 39 I HA 0.389 4.516 4.170 -0.071 0.000 0.291 39 I C -1.826 174.302 176.117 0.018 0.000 1.244 39 I CA -1.299 59.914 61.300 -0.146 0.000 1.042 39 I CB 1.530 39.295 38.000 -0.391 0.000 1.277 39 I HN 0.070 nan 8.210 nan 0.000 0.423 40 F N 5.400 125.337 119.950 -0.022 0.000 2.613 40 F HA 0.589 5.073 4.527 -0.071 0.000 0.310 40 F C -1.195 174.664 175.800 0.098 0.000 1.085 40 F CA -1.011 57.008 58.000 0.032 0.000 0.945 40 F CB 1.119 40.156 39.000 0.062 0.000 1.298 40 F HN 0.258 nan 8.300 nan 0.000 0.455 41 K N 2.152 122.725 120.400 0.289 0.000 2.218 41 K HA 0.463 4.740 4.320 -0.071 0.000 0.276 41 K C -2.081 174.784 176.600 0.442 0.000 1.022 41 K CA -0.433 56.002 56.287 0.247 0.000 0.946 41 K CB 0.962 33.551 32.500 0.147 0.000 1.000 41 K HN 0.799 nan 8.250 nan 0.000 0.468 42 F N 3.031 123.124 119.950 0.240 0.000 2.579 42 F HA 0.274 4.758 4.527 -0.072 0.000 0.325 42 F C -0.912 174.995 175.800 0.179 0.000 1.162 42 F CA -0.509 57.661 58.000 0.283 0.000 0.946 42 F CB 1.548 40.820 39.000 0.452 0.000 1.211 42 F HN 0.522 nan 8.300 nan 0.000 0.447 43 E N 4.084 124.206 120.200 -0.131 0.000 2.227 43 E HA 0.805 5.112 4.350 -0.071 0.000 0.268 43 E C -1.142 175.415 176.600 -0.071 0.000 0.907 43 E CA -1.161 55.226 56.400 -0.021 0.000 0.786 43 E CB 2.208 31.888 29.700 -0.032 0.000 1.191 43 E HN 0.650 nan 8.360 nan 0.000 0.411 44 A N 2.669 125.526 122.820 0.063 0.000 2.437 44 A HA 0.585 4.862 4.320 -0.071 0.000 0.292 44 A C -2.173 175.439 177.584 0.048 0.000 1.173 44 A CA -1.438 50.641 52.037 0.070 0.000 0.785 44 A CB 0.662 19.749 19.000 0.145 0.000 1.351 44 A HN 0.378 nan 8.150 nan 0.000 0.431 45 P HA -0.173 nan 4.420 nan 0.000 0.214 45 P C 1.545 178.865 177.300 0.034 0.000 1.172 45 P CA 2.517 65.637 63.100 0.033 0.000 0.925 45 P CB 0.034 31.754 31.700 0.033 0.000 0.793 46 G N -1.759 107.064 108.800 0.039 0.000 2.625 46 G HA2 0.090 4.007 3.960 -0.071 0.000 0.214 46 G HA3 0.090 4.007 3.960 -0.071 0.000 0.214 46 G C 0.673 175.592 174.900 0.031 0.000 1.132 46 G CA 0.693 45.811 45.100 0.030 0.000 0.782 46 G HN 0.595 nan 8.290 nan 0.000 0.538 47 R N -1.205 119.322 120.500 0.045 0.000 2.707 47 R HA 0.728 5.026 4.340 -0.071 0.000 0.272 47 R C -1.711 174.633 176.300 0.073 0.000 1.011 47 R CA -0.339 55.794 56.100 0.056 0.000 0.893 47 R CB 1.390 31.733 30.300 0.072 0.000 1.233 47 R HN 0.438 nan 8.270 nan 0.000 0.464 48 V N 1.379 121.333 119.914 0.068 0.000 2.760 48 V HA 0.852 4.929 4.120 -0.071 0.000 0.309 48 V C -0.213 175.920 176.094 0.066 0.000 1.077 48 V CA -0.564 61.786 62.300 0.084 0.000 0.910 48 V CB 2.140 33.997 31.823 0.057 0.000 1.008 48 V HN 1.139 nan 8.190 nan 0.000 0.424 49 T N 2.862 117.471 114.554 0.092 0.000 2.864 49 T HA 0.753 5.060 4.350 -0.071 0.000 0.289 49 T C -0.780 173.888 174.700 -0.053 0.000 1.082 49 T CA -1.042 61.031 62.100 -0.045 0.000 1.009 49 T CB 2.058 70.794 68.868 -0.220 0.000 1.234 49 T HN 0.577 nan 8.240 nan 0.000 0.526 50 R N -0.002 120.362 120.500 -0.226 0.000 2.502 50 R HA 0.456 4.753 4.340 -0.071 0.000 0.300 50 R C -1.614 174.391 176.300 -0.491 0.000 0.984 50 R CA -0.606 55.342 56.100 -0.253 0.000 0.882 50 R CB 1.113 31.282 30.300 -0.219 0.000 1.180 50 R HN 0.553 nan 8.270 nan 0.000 0.444 51 Y N 3.179 123.085 120.300 -0.657 0.000 2.365 51 Y HA 0.248 4.757 4.550 -0.068 0.000 0.340 51 Y C -0.096 175.419 175.900 -0.642 0.000 1.016 51 Y CA -0.399 57.240 58.100 -0.768 0.000 1.196 51 Y CB 0.720 38.439 38.460 -1.235 0.000 1.167 51 Y HN 0.262 nan 8.280 nan 0.000 0.509 52 L N 2.113 123.131 121.223 -0.341 0.000 2.325 52 L HA 0.417 4.714 4.340 -0.071 0.000 0.278 52 L C 0.670 177.439 176.870 -0.169 0.000 1.023 52 L CA 0.349 55.034 54.840 -0.259 0.000 0.811 52 L CB 1.926 43.805 42.059 -0.300 0.000 1.249 52 L HN 0.652 nan 8.230 nan 0.000 0.431 53 S N -1.051 114.594 115.700 -0.091 0.000 2.651 53 S HA 0.122 4.550 4.470 -0.071 0.000 0.259 53 S C 0.213 174.816 174.600 0.005 0.000 1.073 53 S CA -0.063 58.120 58.200 -0.028 0.000 1.090 53 S CB 0.538 63.758 63.200 0.034 0.000 1.042 53 S HN 0.702 nan 8.310 nan 0.000 0.581 54 S N 1.070 116.771 115.700 0.001 0.000 2.549 54 S HA 0.425 4.852 4.470 -0.071 0.000 0.297 54 S C 0.646 175.269 174.600 0.038 0.000 1.115 54 S CA -0.529 57.693 58.200 0.037 0.000 1.059 54 S CB 1.550 64.772 63.200 0.036 0.000 1.046 54 S HN 0.103 nan 8.310 nan 0.000 0.506 55 Q N 1.611 121.455 119.800 0.074 0.000 2.181 55 Q HA -0.192 4.105 4.340 -0.071 0.000 0.205 55 Q C 2.022 178.054 176.000 0.054 0.000 0.980 55 Q CA 1.454 57.306 55.803 0.082 0.000 0.862 55 Q CB -0.248 28.545 28.738 0.091 0.000 0.905 55 Q HN 0.890 nan 8.270 nan 0.000 0.429 56 R N -0.160 120.365 120.500 0.041 0.000 2.081 56 R HA -0.108 4.189 4.340 -0.071 0.000 0.235 56 R C 2.330 178.645 176.300 0.026 0.000 1.131 56 R CA 1.284 57.407 56.100 0.037 0.000 0.960 56 R CB -0.135 30.189 30.300 0.040 0.000 0.856 56 R HN 0.314 nan 8.270 nan 0.000 0.436 57 L N -0.051 121.174 121.223 0.003 0.000 2.202 57 L HA 0.013 4.310 4.340 -0.071 0.000 0.205 57 L C 2.377 179.188 176.870 -0.099 0.000 1.083 57 L CA 0.386 55.205 54.840 -0.034 0.000 0.790 57 L CB -0.150 41.873 42.059 -0.059 0.000 0.942 57 L HN 0.172 nan 8.230 nan 0.000 0.452 58 I N 0.888 121.403 120.570 -0.093 0.000 2.286 58 I HA -0.320 3.807 4.170 -0.071 0.000 0.248 58 I C 2.665 178.705 176.117 -0.129 0.000 1.115 58 I CA 1.434 62.655 61.300 -0.132 0.000 1.392 58 I CB -0.291 37.659 38.000 -0.083 0.000 1.065 58 I HN 0.340 nan 8.210 nan 0.000 0.418 59 K N 1.184 121.560 120.400 -0.040 0.000 2.103 59 K HA -0.216 4.062 4.320 -0.071 0.000 0.207 59 K C 1.642 178.186 176.600 -0.094 0.000 1.048 59 K CA 1.651 57.916 56.287 -0.036 0.000 0.930 59 K CB -0.363 32.233 32.500 0.159 0.000 0.716 59 K HN 0.388 nan 8.250 nan 0.000 0.444 60 E N 0.823 120.995 120.200 -0.047 0.000 2.072 60 E HA -0.104 4.203 4.350 -0.071 0.000 0.190 60 E C 2.195 178.764 176.600 -0.052 0.000 0.982 60 E CA 0.890 57.295 56.400 0.008 0.000 0.803 60 E CB -0.144 29.588 29.700 0.054 0.000 0.755 60 E HN 0.522 nan 8.360 nan 0.000 0.453 61 A N 0.663 123.296 122.820 -0.312 0.000 2.024 61 A HA -0.192 4.085 4.320 -0.071 0.000 0.220 61 A C 2.182 179.599 177.584 -0.278 0.000 1.164 61 A CA 1.049 52.696 52.037 -0.651 0.000 0.643 61 A CB -0.619 18.005 19.000 -0.628 0.000 0.806 61 A HN 0.348 nan 8.150 nan 0.000 0.451 62 C N 0.321 119.482 119.300 -0.231 0.000 2.576 62 C HA 0.100 4.518 4.460 -0.071 0.000 0.267 62 C C 0.808 175.727 174.990 -0.119 0.000 1.364 62 C CA -0.502 58.371 59.018 -0.242 0.000 1.723 62 C CB -1.440 25.898 27.740 -0.669 0.000 1.778 62 C HN 0.542 nan 8.230 nan 0.000 0.572 63 D N 1.487 121.897 120.400 0.016 0.000 2.344 63 D HA 0.020 4.618 4.640 -0.071 0.000 0.253 63 D C 0.965 177.327 176.300 0.102 0.000 1.255 63 D CA 0.332 54.386 54.000 0.091 0.000 0.894 63 D CB 0.419 41.296 40.800 0.128 0.000 1.067 63 D HN 0.468 nan 8.370 nan 0.000 0.492 64 E N 1.253 121.485 120.200 0.053 0.000 2.347 64 E HA -0.117 4.190 4.350 -0.071 0.000 0.196 64 E C 1.763 178.351 176.600 -0.020 0.000 1.008 64 E CA 0.493 56.901 56.400 0.015 0.000 0.852 64 E CB 0.188 29.892 29.700 0.007 0.000 0.783 64 E HN 0.523 nan 8.360 nan 0.000 0.505 65 S N 0.499 116.190 115.700 -0.015 0.000 2.453 65 S HA -0.050 4.378 4.470 -0.071 0.000 0.231 65 S C 1.819 176.345 174.600 -0.124 0.000 1.005 65 S CA 0.480 58.653 58.200 -0.045 0.000 0.949 65 S CB 0.085 63.271 63.200 -0.023 0.000 0.774 65 S HN 0.166 nan 8.310 nan 0.000 0.510 66 R N -0.921 119.470 120.500 -0.182 0.000 2.257 66 R HA 0.426 4.723 4.340 -0.071 0.000 0.195 66 R C -0.769 174.996 176.300 -0.893 0.000 0.921 66 R CA 0.284 56.086 56.100 -0.497 0.000 1.069 66 R CB 0.432 30.432 30.300 -0.501 0.000 1.115 66 R HN 0.392 nan 8.270 nan 0.000 0.571 67 F N -0.251 119.601 119.950 -0.163 0.000 2.601 67 F HA 0.355 4.840 4.527 -0.070 0.000 0.309 67 F C -0.472 175.132 175.800 -0.327 0.000 1.089 67 F CA -1.339 56.497 58.000 -0.273 0.000 0.940 67 F CB 1.960 40.840 39.000 -0.201 0.000 1.273 67 F HN -0.245 nan 8.300 nan 0.000 0.450 68 D N 0.776 120.932 120.400 -0.407 0.000 2.531 68 D HA 0.271 4.868 4.640 -0.071 0.000 0.244 68 D C -1.226 174.932 176.300 -0.238 0.000 1.090 68 D CA -0.866 52.923 54.000 -0.351 0.000 0.989 68 D CB 1.949 42.516 40.800 -0.390 0.000 1.433 68 D HN 0.502 nan 8.370 nan 0.000 0.492 69 K N 1.460 121.817 120.400 -0.070 0.000 2.412 69 K HA 0.133 4.411 4.320 -0.071 0.000 0.281 69 K C -0.439 176.291 176.600 0.217 0.000 1.027 69 K CA -0.237 56.058 56.287 0.012 0.000 0.989 69 K CB 0.299 32.731 32.500 -0.113 0.000 0.935 69 K HN 0.328 nan 8.250 nan 0.000 0.475 70 N N 3.799 122.613 118.700 0.189 0.000 2.487 70 N HA 0.202 4.899 4.740 -0.071 0.000 0.292 70 N C -1.130 174.240 175.510 -0.233 0.000 1.108 70 N CA -0.576 52.588 53.050 0.191 0.000 0.956 70 N CB 0.742 39.367 38.487 0.230 0.000 1.176 70 N HN 0.518 nan 8.380 nan 0.000 0.484 71 L N 2.616 123.455 121.223 -0.640 0.000 2.312 71 L HA 0.252 4.549 4.340 -0.071 0.000 0.287 71 L C 0.786 177.437 176.870 -0.366 0.000 1.091 71 L CA -0.630 53.798 54.840 -0.686 0.000 0.846 71 L CB 0.002 41.402 42.059 -1.097 0.000 1.219 71 L HN 0.631 nan 8.230 nan 0.000 0.439 72 S N 1.406 116.937 115.700 -0.282 0.000 2.606 72 S HA -0.024 4.403 4.470 -0.071 0.000 0.257 72 S C 0.877 175.329 174.600 -0.248 0.000 1.327 72 S CA -0.362 57.716 58.200 -0.203 0.000 0.984 72 S CB 1.220 64.321 63.200 -0.164 0.000 0.941 72 S HN 0.626 nan 8.310 nan 0.000 0.576 73 Q N 1.118 120.783 119.800 -0.225 0.000 2.124 73 Q HA -0.032 4.266 4.340 -0.071 0.000 0.202 73 Q C 2.231 177.984 176.000 -0.411 0.000 0.977 73 Q CA 2.237 57.815 55.803 -0.375 0.000 0.850 73 Q CB -1.179 27.381 28.738 -0.297 0.000 0.901 73 Q HN 0.912 nan 8.270 nan 0.000 0.429 74 A N 0.114 122.838 122.820 -0.160 0.000 1.908 74 A HA -0.167 4.110 4.320 -0.071 0.000 0.218 74 A C 2.092 179.627 177.584 -0.082 0.000 1.181 74 A CA 1.592 53.622 52.037 -0.012 0.000 0.627 74 A CB -0.798 18.224 19.000 0.037 0.000 0.818 74 A HN 0.463 nan 8.150 nan 0.000 0.445 75 L N -1.167 119.924 121.223 -0.221 0.000 2.156 75 L HA -0.144 4.153 4.340 -0.071 0.000 0.208 75 L C 2.533 179.214 176.870 -0.314 0.000 1.095 75 L CA 1.373 56.018 54.840 -0.326 0.000 0.770 75 L CB -0.403 41.357 42.059 -0.497 0.000 0.914 75 L HN 0.373 nan 8.230 nan 0.000 0.439 76 K N -0.362 119.833 120.400 -0.342 0.000 2.097 76 K HA -0.144 4.133 4.320 -0.071 0.000 0.206 76 K C 2.030 178.520 176.600 -0.184 0.000 1.049 76 K CA 1.327 57.423 56.287 -0.320 0.000 0.933 76 K CB -0.131 32.137 32.500 -0.387 0.000 0.717 76 K HN 0.070 nan 8.250 nan 0.000 0.442 77 F N 0.577 120.477 119.950 -0.083 0.000 2.146 77 F HA -0.147 4.337 4.527 -0.072 0.000 0.298 77 F C 2.250 178.018 175.800 -0.054 0.000 1.096 77 F CA 0.582 58.567 58.000 -0.025 0.000 1.275 77 F CB -0.951 38.046 39.000 -0.004 0.000 1.008 77 F HN -0.245 nan 8.300 nan 0.000 0.480 78 V N 0.149 120.075 119.914 0.020 0.000 2.490 78 V HA -0.277 3.800 4.120 -0.071 0.000 0.250 78 V C 2.502 178.191 176.094 -0.674 0.000 1.061 78 V CA 1.835 63.904 62.300 -0.385 0.000 1.064 78 V CB -0.755 30.976 31.823 -0.153 0.000 0.670 78 V HN 0.233 nan 8.190 nan 0.000 0.461 79 R N 0.254 120.540 120.500 -0.357 0.000 2.200 79 R HA -0.192 4.105 4.340 -0.071 0.000 0.234 79 R C 1.839 177.968 176.300 -0.285 0.000 1.127 79 R CA 1.563 57.459 56.100 -0.340 0.000 0.989 79 R CB -0.347 29.798 30.300 -0.258 0.000 0.869 79 R HN 0.481 nan 8.270 nan 0.000 0.459 80 D N -0.247 120.075 120.400 -0.130 0.000 2.228 80 D HA -0.201 4.396 4.640 -0.071 0.000 0.203 80 D C 1.231 177.534 176.300 0.005 0.000 0.988 80 D CA 1.575 55.597 54.000 0.036 0.000 0.864 80 D CB -0.032 40.985 40.800 0.362 0.000 0.928 80 D HN 0.543 nan 8.370 nan 0.000 0.469 81 F N -2.585 117.361 119.950 -0.007 0.000 2.789 81 F HA 0.565 5.048 4.527 -0.072 0.000 0.320 81 F C 1.748 177.575 175.800 0.046 0.000 1.079 81 F CA -0.234 57.758 58.000 -0.013 0.000 1.205 81 F CB -0.140 38.809 39.000 -0.085 0.000 1.046 81 F HN -0.113 nan 8.300 nan 0.000 0.586 82 A N 1.000 123.598 122.820 -0.371 0.000 2.238 82 A HA 0.565 4.842 4.320 -0.071 0.000 0.210 82 A C 1.898 179.191 177.584 -0.485 0.000 1.179 82 A CA 0.595 52.519 52.037 -0.189 0.000 0.827 82 A CB -1.264 17.637 19.000 -0.165 0.000 0.856 82 A HN 0.714 nan 8.150 nan 0.000 0.488 83 G N 1.349 109.656 108.800 -0.822 0.000 2.627 83 G HA2 -0.396 3.521 3.960 -0.071 0.000 0.312 83 G HA3 -0.396 3.521 3.960 -0.071 0.000 0.312 83 G C 0.211 174.754 174.900 -0.594 0.000 1.299 83 G CA 0.631 45.025 45.100 -1.176 0.000 0.989 83 G HN 0.937 nan 8.290 nan 0.000 0.547 84 D N 1.543 121.673 120.400 -0.450 0.000 2.706 84 D HA 0.454 5.051 4.640 -0.071 0.000 0.236 84 D C 1.124 177.425 176.300 0.003 0.000 1.231 84 D CA 0.734 54.666 54.000 -0.114 0.000 0.828 84 D CB -0.500 40.307 40.800 0.011 0.000 1.015 84 D HN 0.797 nan 8.370 nan 0.000 0.484 85 G N -0.104 108.679 108.800 -0.028 0.000 2.683 85 G HA2 0.180 4.098 3.960 -0.071 0.000 0.260 85 G HA3 0.180 4.098 3.960 -0.071 0.000 0.260 85 G C 1.039 176.010 174.900 0.118 0.000 1.238 85 G CA -0.681 44.453 45.100 0.056 0.000 0.934 85 G HN 0.274 nan 8.290 nan 0.000 0.534 86 L N -0.879 120.442 121.223 0.163 0.000 2.083 86 L HA -0.063 4.235 4.340 -0.071 0.000 0.209 86 L C 2.499 179.590 176.870 0.367 0.000 1.083 86 L CA 0.969 55.993 54.840 0.307 0.000 0.752 86 L CB -0.322 41.896 42.059 0.266 0.000 0.899 86 L HN 0.545 nan 8.230 nan 0.000 0.433 87 F N 0.930 120.928 119.950 0.080 0.000 2.259 87 F HA -0.142 4.341 4.527 -0.072 0.000 0.298 87 F C 2.193 177.954 175.800 -0.064 0.000 1.088 87 F CA 1.606 59.618 58.000 0.021 0.000 1.358 87 F CB -0.185 38.822 39.000 0.010 0.000 1.040 87 F HN 0.047 nan 8.300 nan 0.000 0.505 88 T N -2.395 112.089 114.554 -0.117 0.000 3.215 88 T HA 0.342 4.650 4.350 -0.071 0.000 0.271 88 T C 0.356 174.872 174.700 -0.306 0.000 1.012 88 T CA -0.256 61.642 62.100 -0.337 0.000 0.899 88 T CB -0.349 68.340 68.868 -0.298 0.000 1.089 88 T HN -0.009 nan 8.240 nan 0.000 0.552 89 S N 1.011 116.607 115.700 -0.172 0.000 2.565 89 S HA 0.546 4.973 4.470 -0.071 0.000 0.290 89 S C -0.623 173.860 174.600 -0.195 0.000 1.150 89 S CA -0.984 57.161 58.200 -0.092 0.000 1.058 89 S CB 0.660 63.969 63.200 0.183 0.000 1.032 89 S HN 0.530 nan 8.310 nan 0.000 0.510 90 W N 1.341 122.615 121.300 -0.042 0.000 2.158 90 W HA 0.127 4.745 4.660 -0.070 0.000 0.339 90 W C 1.751 178.181 176.519 -0.149 0.000 1.294 90 W CA -0.189 57.115 57.345 -0.068 0.000 1.231 90 W CB -0.025 29.442 29.460 0.012 0.000 1.143 90 W HN 0.634 nan 8.180 nan 0.000 0.571 91 T N 0.696 115.188 114.554 -0.103 0.000 2.803 91 T HA -0.253 4.054 4.350 -0.071 0.000 0.269 91 T C 1.065 175.615 174.700 -0.250 0.000 1.052 91 T CA 1.759 63.513 62.100 -0.577 0.000 1.136 91 T CB -0.358 68.077 68.868 -0.722 0.000 0.864 91 T HN 0.416 nan 8.240 nan 0.000 0.467 92 H N 0.713 119.855 119.070 0.119 0.000 2.551 92 H HA 0.240 4.753 4.556 -0.071 0.000 0.266 92 H C 0.783 176.206 175.328 0.159 0.000 0.977 92 H CA 0.160 56.281 56.048 0.122 0.000 1.163 92 H CB -0.036 29.752 29.762 0.043 0.000 1.381 92 H HN 0.423 nan 8.280 nan 0.000 0.581 93 E N 1.680 122.059 120.200 0.299 0.000 2.366 93 E HA -0.054 4.253 4.350 -0.071 0.000 0.266 93 E C 1.121 177.870 176.600 0.248 0.000 1.015 93 E CA -0.162 56.393 56.400 0.258 0.000 0.906 93 E CB 1.006 30.870 29.700 0.274 0.000 0.979 93 E HN 0.361 nan 8.360 nan 0.000 0.443 94 K N 4.041 124.549 120.400 0.180 0.000 2.107 94 K HA -0.315 3.962 4.320 -0.071 0.000 0.211 94 K C 1.015 177.700 176.600 0.142 0.000 1.049 94 K CA 2.124 58.499 56.287 0.147 0.000 0.927 94 K CB -0.040 32.523 32.500 0.105 0.000 0.714 94 K HN 0.477 nan 8.250 nan 0.000 0.452 95 N N -0.825 117.962 118.700 0.146 0.000 2.453 95 N HA -0.145 4.552 4.740 -0.071 0.000 0.183 95 N C 1.307 176.884 175.510 0.112 0.000 1.041 95 N CA 0.751 53.870 53.050 0.115 0.000 0.900 95 N CB -0.102 38.454 38.487 0.115 0.000 0.961 95 N HN 0.373 nan 8.380 nan 0.000 0.443 96 W N 2.416 123.762 121.300 0.077 0.000 2.380 96 W HA -0.092 4.525 4.660 -0.071 0.000 0.317 96 W C 2.302 178.879 176.519 0.096 0.000 1.196 96 W CA 1.258 58.647 57.345 0.073 0.000 1.307 96 W CB -0.244 29.241 29.460 0.043 0.000 1.157 96 W HN -0.226 nan 8.180 nan 0.000 0.483 97 K N 1.169 121.604 120.400 0.059 0.000 2.032 97 K HA -0.188 4.090 4.320 -0.071 0.000 0.209 97 K C 2.026 178.523 176.600 -0.172 0.000 1.048 97 K CA 1.998 58.203 56.287 -0.138 0.000 0.927 97 K CB -0.727 31.865 32.500 0.153 0.000 0.712 97 K HN 0.114 nan 8.250 nan 0.000 0.441 98 K N -0.607 119.756 120.400 -0.062 0.000 2.009 98 K HA -0.124 4.153 4.320 -0.071 0.000 0.210 98 K C 2.004 178.555 176.600 -0.081 0.000 1.049 98 K CA 1.600 57.864 56.287 -0.040 0.000 0.929 98 K CB -0.305 32.198 32.500 0.005 0.000 0.714 98 K HN 0.234 nan 8.250 nan 0.000 0.440 99 A N 0.215 122.969 122.820 -0.111 0.000 1.930 99 A HA -0.207 4.071 4.320 -0.071 0.000 0.217 99 A C 1.890 179.386 177.584 -0.146 0.000 1.175 99 A CA 1.862 53.849 52.037 -0.083 0.000 0.627 99 A CB -0.765 18.209 19.000 -0.044 0.000 0.815 99 A HN 0.518 nan 8.150 nan 0.000 0.443 100 H N 0.610 119.390 119.070 -0.483 0.000 2.293 100 H HA -0.125 4.388 4.556 -0.071 0.000 0.300 100 H C 1.963 177.137 175.328 -0.258 0.000 1.082 100 H CA 2.218 57.949 56.048 -0.528 0.000 1.308 100 H CB -0.137 28.879 29.762 -1.242 0.000 1.375 100 H HN 0.399 nan 8.280 nan 0.000 0.495 101 N N 0.320 118.888 118.700 -0.220 0.000 2.104 101 N HA -0.137 4.560 4.740 -0.071 0.000 0.190 101 N C 2.140 177.575 175.510 -0.124 0.000 1.024 101 N CA 1.641 54.604 53.050 -0.145 0.000 0.853 101 N CB -0.279 38.185 38.487 -0.038 0.000 1.008 101 N HN 0.469 nan 8.380 nan 0.000 0.424 102 I N 0.430 120.951 120.570 -0.082 0.000 2.202 102 I HA -0.186 3.941 4.170 -0.071 0.000 0.242 102 I C 1.866 177.967 176.117 -0.027 0.000 1.091 102 I CA 0.922 62.202 61.300 -0.034 0.000 1.368 102 I CB -0.092 37.910 38.000 0.003 0.000 1.058 102 I HN 0.047 nan 8.210 nan 0.000 0.410 103 L N -0.488 120.730 121.223 -0.008 0.000 2.375 103 L HA -0.077 4.221 4.340 -0.071 0.000 0.215 103 L C 2.327 179.256 176.870 0.097 0.000 1.108 103 L CA 0.085 54.984 54.840 0.098 0.000 0.830 103 L CB -0.170 42.057 42.059 0.281 0.000 0.959 103 L HN 0.225 nan 8.230 nan 0.000 0.457 104 L N 1.512 122.694 121.223 -0.069 0.000 2.013 104 L HA -0.151 4.146 4.340 -0.071 0.000 0.212 104 L C -0.375 176.494 176.870 -0.001 0.000 1.073 104 L CA 2.318 57.105 54.840 -0.087 0.000 0.753 104 L CB -1.333 40.535 42.059 -0.319 0.000 0.890 104 L HN 0.137 nan 8.230 nan 0.000 0.432 105 P HA -0.052 nan 4.420 nan 0.000 0.223 105 P C 1.443 178.671 177.300 -0.120 0.000 1.151 105 P CA 1.132 64.191 63.100 -0.069 0.000 0.787 105 P CB -0.029 31.620 31.700 -0.085 0.000 0.788 106 S N -1.343 114.242 115.700 -0.192 0.000 2.555 106 S HA 0.063 4.490 4.470 -0.071 0.000 0.230 106 S C 0.877 175.303 174.600 -0.290 0.000 0.978 106 S CA 0.568 58.537 58.200 -0.386 0.000 0.934 106 S CB -0.719 62.122 63.200 -0.598 0.000 0.766 106 S HN 0.111 nan 8.310 nan 0.000 0.533 107 F N 1.572 121.516 119.950 -0.011 0.000 2.682 107 F HA 0.263 4.748 4.527 -0.071 0.000 0.308 107 F C 1.312 177.142 175.800 0.050 0.000 1.093 107 F CA -0.668 57.364 58.000 0.053 0.000 1.244 107 F CB -0.006 38.977 39.000 -0.028 0.000 1.052 107 F HN 0.022 nan 8.300 nan 0.000 0.573 108 S N -0.469 115.316 115.700 0.143 0.000 2.580 108 S HA -0.022 4.406 4.470 -0.071 0.000 0.266 108 S C 1.408 176.062 174.600 0.090 0.000 1.354 108 S CA -0.374 57.878 58.200 0.088 0.000 1.008 108 S CB 0.894 64.107 63.200 0.022 0.000 0.898 108 S HN 0.277 nan 8.310 nan 0.000 0.555 109 Q N 0.673 120.521 119.800 0.081 0.000 2.077 109 Q HA -0.194 4.104 4.340 -0.071 0.000 0.206 109 Q C 2.159 178.188 176.000 0.049 0.000 0.989 109 Q CA 2.144 58.005 55.803 0.096 0.000 0.853 109 Q CB -0.553 28.248 28.738 0.106 0.000 0.907 109 Q HN 0.771 nan 8.270 nan 0.000 0.418 110 Q N -0.488 119.307 119.800 -0.008 0.000 2.152 110 Q HA -0.157 4.141 4.340 -0.071 0.000 0.206 110 Q C 1.970 177.850 176.000 -0.201 0.000 0.985 110 Q CA 1.674 57.412 55.803 -0.108 0.000 0.863 110 Q CB -0.653 28.030 28.738 -0.091 0.000 0.904 110 Q HN 0.545 nan 8.270 nan 0.000 0.422 111 A N 0.382 123.107 122.820 -0.157 0.000 2.067 111 A HA -0.120 4.157 4.320 -0.071 0.000 0.219 111 A C 1.952 179.324 177.584 -0.354 0.000 1.158 111 A CA 0.988 52.864 52.037 -0.268 0.000 0.661 111 A CB -0.294 18.602 19.000 -0.173 0.000 0.801 111 A HN 0.210 nan 8.150 nan 0.000 0.452 112 M N -0.113 119.393 119.600 -0.157 0.000 2.374 112 M HA -0.096 4.342 4.480 -0.071 0.000 0.264 112 M C 1.661 177.790 176.300 -0.286 0.000 1.067 112 M CA 1.238 56.467 55.300 -0.120 0.000 1.103 112 M CB -1.091 31.431 32.600 -0.129 0.000 1.402 112 M HN 0.426 nan 8.290 nan 0.000 0.444 113 K N -0.124 119.951 120.400 -0.542 0.000 2.097 113 K HA -0.085 4.192 4.320 -0.071 0.000 0.206 113 K C 2.111 178.515 176.600 -0.326 0.000 1.049 113 K CA 1.379 57.277 56.287 -0.648 0.000 0.933 113 K CB -0.498 31.547 32.500 -0.757 0.000 0.717 113 K HN 0.470 nan 8.250 nan 0.000 0.442 114 G N -0.011 108.552 108.800 -0.394 0.000 2.448 114 G HA2 -0.191 3.727 3.960 -0.071 0.000 0.218 114 G HA3 -0.191 3.727 3.960 -0.071 0.000 0.218 114 G C 0.931 175.657 174.900 -0.290 0.000 1.135 114 G CA 0.469 45.349 45.100 -0.366 0.000 0.784 114 G HN 0.225 nan 8.290 nan 0.000 0.543 115 Y N -0.650 119.642 120.300 -0.012 0.000 2.517 115 Y HA 0.131 4.639 4.550 -0.071 0.000 0.281 115 Y C 2.303 178.214 175.900 0.018 0.000 1.125 115 Y CA -0.031 58.074 58.100 0.009 0.000 1.283 115 Y CB -0.772 37.686 38.460 -0.003 0.000 1.042 115 Y HN 0.403 nan 8.280 nan 0.000 0.547 116 H N 0.473 119.590 119.070 0.079 0.000 2.319 116 H HA -0.183 4.331 4.556 -0.071 0.000 0.299 116 H C 2.276 177.677 175.328 0.121 0.000 1.092 116 H CA 1.902 58.042 56.048 0.152 0.000 1.302 116 H CB -0.096 29.792 29.762 0.210 0.000 1.373 116 H HN 0.223 nan 8.280 nan 0.000 0.497 117 A N 0.516 123.402 122.820 0.110 0.000 1.883 117 A HA -0.219 4.059 4.320 -0.071 0.000 0.217 117 A C 2.518 180.096 177.584 -0.011 0.000 1.186 117 A CA 2.040 54.100 52.037 0.039 0.000 0.624 117 A CB -0.747 18.291 19.000 0.064 0.000 0.822 117 A HN 0.563 nan 8.150 nan 0.000 0.444 118 M N -1.168 118.450 119.600 0.030 0.000 2.159 118 M HA -0.133 4.304 4.480 -0.071 0.000 0.263 118 M C 2.388 178.694 176.300 0.011 0.000 1.063 118 M CA 1.577 56.897 55.300 0.033 0.000 1.110 118 M CB -0.468 32.181 32.600 0.081 0.000 1.374 118 M HN 0.423 nan 8.290 nan 0.000 0.411 119 M N -0.588 119.001 119.600 -0.018 0.000 2.080 119 M HA -0.187 4.251 4.480 -0.071 0.000 0.260 119 M C 2.197 178.437 176.300 -0.100 0.000 1.068 119 M CA 1.321 56.586 55.300 -0.058 0.000 1.109 119 M CB -0.648 31.897 32.600 -0.091 0.000 1.342 119 M HN 0.122 nan 8.290 nan 0.000 0.405 120 V N 0.763 120.562 119.914 -0.192 0.000 2.407 120 V HA -0.284 3.793 4.120 -0.071 0.000 0.248 120 V C 2.221 178.270 176.094 -0.075 0.000 1.055 120 V CA 2.047 64.250 62.300 -0.162 0.000 1.049 120 V CB -0.789 30.914 31.823 -0.201 0.000 0.662 120 V HN 0.529 nan 8.190 nan 0.000 0.455 121 D N 0.417 120.790 120.400 -0.045 0.000 2.106 121 D HA -0.201 4.396 4.640 -0.071 0.000 0.191 121 D C 2.048 178.350 176.300 0.003 0.000 0.997 121 D CA 1.788 55.780 54.000 -0.014 0.000 0.834 121 D CB -0.014 40.787 40.800 0.001 0.000 0.956 121 D HN 0.322 nan 8.370 nan 0.000 0.448 122 I N 1.372 121.961 120.570 0.031 0.000 2.252 122 I HA -0.147 3.980 4.170 -0.071 0.000 0.245 122 I C 2.764 178.895 176.117 0.023 0.000 1.102 122 I CA 0.860 62.214 61.300 0.091 0.000 1.385 122 I CB -1.724 36.367 38.000 0.152 0.000 1.064 122 I HN -0.014 nan 8.210 nan 0.000 0.414 123 A N 0.958 123.762 122.820 -0.027 0.000 1.908 123 A HA -0.147 4.131 4.320 -0.071 0.000 0.218 123 A C 2.567 180.058 177.584 -0.155 0.000 1.181 123 A CA 1.898 53.884 52.037 -0.084 0.000 0.627 123 A CB -1.002 17.955 19.000 -0.071 0.000 0.818 123 A HN 0.246 nan 8.150 nan 0.000 0.445 124 V N 0.085 119.922 119.914 -0.128 0.000 2.407 124 V HA -0.323 3.754 4.120 -0.071 0.000 0.248 124 V C 2.630 178.592 176.094 -0.221 0.000 1.055 124 V CA 2.211 64.417 62.300 -0.157 0.000 1.049 124 V CB -0.938 30.822 31.823 -0.105 0.000 0.662 124 V HN 0.645 nan 8.190 nan 0.000 0.455 125 Q N -0.650 119.020 119.800 -0.216 0.000 2.096 125 Q HA -0.204 4.094 4.340 -0.071 0.000 0.204 125 Q C 2.357 177.896 176.000 -0.768 0.000 0.982 125 Q CA 1.578 57.167 55.803 -0.356 0.000 0.850 125 Q CB -0.325 28.313 28.738 -0.167 0.000 0.901 125 Q HN 0.504 nan 8.270 nan 0.000 0.422 126 L N 0.703 121.422 121.223 -0.840 0.000 2.017 126 L HA -0.138 4.160 4.340 -0.071 0.000 0.208 126 L C 2.194 178.542 176.870 -0.869 0.000 1.073 126 L CA 1.549 55.736 54.840 -1.088 0.000 0.745 126 L CB -0.717 40.920 42.059 -0.703 0.000 0.894 126 L HN 0.095 nan 8.230 nan 0.000 0.432 127 V N 0.456 120.059 119.914 -0.519 0.000 2.343 127 V HA -0.264 3.814 4.120 -0.071 0.000 0.247 127 V C 2.803 178.845 176.094 -0.087 0.000 1.051 127 V CA 1.512 63.684 62.300 -0.213 0.000 1.036 127 V CB -0.597 31.138 31.823 -0.146 0.000 0.654 127 V HN 0.513 nan 8.190 nan 0.000 0.451 128 Q N 0.014 119.689 119.800 -0.209 0.000 2.124 128 Q HA -0.231 4.067 4.340 -0.071 0.000 0.202 128 Q C 2.305 178.236 176.000 -0.114 0.000 0.977 128 Q CA 1.668 57.389 55.803 -0.136 0.000 0.850 128 Q CB -0.344 28.295 28.738 -0.165 0.000 0.901 128 Q HN 0.662 nan 8.270 nan 0.000 0.429 129 K N -0.081 120.169 120.400 -0.251 0.000 2.020 129 K HA -0.194 4.084 4.320 -0.071 0.000 0.212 129 K C 1.791 178.443 176.600 0.088 0.000 1.050 129 K CA 1.636 57.831 56.287 -0.154 0.000 0.929 129 K CB -0.114 32.215 32.500 -0.285 0.000 0.714 129 K HN 0.161 nan 8.250 nan 0.000 0.443 130 W N 1.745 122.951 121.300 -0.158 0.000 2.402 130 W HA -0.063 4.555 4.660 -0.070 0.000 0.286 130 W C 1.963 178.476 176.519 -0.011 0.000 1.221 130 W CA 0.415 57.639 57.345 -0.203 0.000 1.257 130 W CB -0.653 28.476 29.460 -0.553 0.000 1.120 130 W HN 0.223 nan 8.180 nan 0.000 0.551 131 E N 0.117 120.554 120.200 0.395 0.000 2.204 131 E HA -0.154 4.153 4.350 -0.071 0.000 0.195 131 E C 1.823 178.503 176.600 0.132 0.000 0.990 131 E CA 1.043 57.625 56.400 0.303 0.000 0.821 131 E CB -0.295 29.490 29.700 0.141 0.000 0.750 131 E HN 0.394 nan 8.360 nan 0.000 0.477 132 R N 0.074 120.622 120.500 0.080 0.000 2.317 132 R HA 0.197 4.495 4.340 -0.071 0.000 0.208 132 R C 0.699 177.005 176.300 0.009 0.000 0.914 132 R CA -0.179 55.936 56.100 0.025 0.000 1.060 132 R CB 0.191 30.488 30.300 -0.005 0.000 1.015 132 R HN 0.035 nan 8.270 nan 0.000 0.498 133 L N 2.036 123.265 121.223 0.011 0.000 2.456 133 L HA 0.018 4.315 4.340 -0.071 0.000 0.272 133 L C 0.472 177.321 176.870 -0.035 0.000 1.189 133 L CA 0.009 54.827 54.840 -0.036 0.000 0.846 133 L CB 0.145 42.149 42.059 -0.091 0.000 1.111 133 L HN 0.161 nan 8.230 nan 0.000 0.475 134 N N 1.190 119.863 118.700 -0.045 0.000 2.408 134 N HA 0.147 4.844 4.740 -0.071 0.000 0.260 134 N C 0.803 176.282 175.510 -0.052 0.000 1.242 134 N CA 0.147 53.174 53.050 -0.038 0.000 0.959 134 N CB 1.072 39.539 38.487 -0.033 0.000 1.201 134 N HN 0.712 nan 8.380 nan 0.000 0.511 135 A N 0.457 123.253 122.820 -0.041 0.000 1.940 135 A HA -0.172 4.106 4.320 -0.071 0.000 0.219 135 A C 1.693 179.244 177.584 -0.055 0.000 1.176 135 A CA 2.326 54.336 52.037 -0.046 0.000 0.631 135 A CB -1.339 17.643 19.000 -0.031 0.000 0.814 135 A HN 0.842 nan 8.150 nan 0.000 0.446 136 D N -0.249 120.125 120.400 -0.044 0.000 2.371 136 D HA 0.285 4.883 4.640 -0.071 0.000 0.234 136 D C 0.600 176.874 176.300 -0.043 0.000 1.049 136 D CA 0.847 54.825 54.000 -0.035 0.000 0.907 136 D CB -0.232 40.556 40.800 -0.021 0.000 0.891 136 D HN 0.766 nan 8.370 nan 0.000 0.531 137 E N -0.642 119.508 120.200 -0.083 0.000 2.299 137 E HA 0.570 4.878 4.350 -0.071 0.000 0.260 137 E C -0.020 176.483 176.600 -0.161 0.000 0.944 137 E CA -0.826 55.500 56.400 -0.123 0.000 0.815 137 E CB 1.762 31.371 29.700 -0.153 0.000 1.252 137 E HN 0.662 nan 8.360 nan 0.000 0.418 138 H N -0.846 118.082 119.070 -0.237 0.000 2.931 138 H HA 0.573 5.089 4.556 -0.068 0.000 0.331 138 H C -1.044 174.090 175.328 -0.323 0.000 1.273 138 H CA -0.995 54.846 56.048 -0.345 0.000 1.171 138 H CB 0.761 30.311 29.762 -0.352 0.000 1.898 138 H HN 0.334 nan 8.280 nan 0.000 0.562 139 I N 0.991 121.392 120.570 -0.282 0.000 2.441 139 I HA 0.143 4.271 4.170 -0.071 0.000 0.295 139 I C -0.208 175.799 176.117 -0.183 0.000 0.994 139 I CA -0.520 60.537 61.300 -0.405 0.000 1.144 139 I CB 2.056 39.544 38.000 -0.854 0.000 1.314 139 I HN 0.474 nan 8.210 nan 0.000 0.445 140 E N 4.931 125.060 120.200 -0.119 0.000 2.001 140 E HA 0.149 4.456 4.350 -0.071 0.000 0.279 140 E C 0.554 177.114 176.600 -0.067 0.000 1.045 140 E CA -0.266 56.093 56.400 -0.067 0.000 0.833 140 E CB 1.476 31.168 29.700 -0.013 0.000 1.077 140 E HN 0.445 nan 8.360 nan 0.000 0.397 141 V N 5.658 125.459 119.914 -0.190 0.000 2.244 141 V HA -0.148 3.930 4.120 -0.071 0.000 0.244 141 V C -0.965 175.147 176.094 0.030 0.000 1.042 141 V CA 1.497 63.724 62.300 -0.122 0.000 1.006 141 V CB -1.047 30.542 31.823 -0.389 0.000 0.641 141 V HN 0.594 nan 8.190 nan 0.000 0.446 142 P HA -0.128 nan 4.420 nan 0.000 0.218 142 P C 1.308 178.635 177.300 0.045 0.000 1.149 142 P CA 1.324 64.433 63.100 0.015 0.000 0.817 142 P CB 0.073 31.749 31.700 -0.040 0.000 0.785 143 E N -0.118 120.108 120.200 0.042 0.000 2.047 143 E HA -0.152 4.156 4.350 -0.071 0.000 0.191 143 E C 1.838 178.498 176.600 0.100 0.000 0.987 143 E CA 1.245 57.679 56.400 0.055 0.000 0.799 143 E CB -0.811 28.913 29.700 0.041 0.000 0.752 143 E HN 0.203 nan 8.360 nan 0.000 0.449 144 D N -0.688 119.819 120.400 0.178 0.000 2.183 144 D HA -0.061 4.536 4.640 -0.071 0.000 0.203 144 D C 1.692 178.147 176.300 0.257 0.000 0.969 144 D CA 0.694 54.875 54.000 0.303 0.000 0.842 144 D CB 0.018 41.117 40.800 0.498 0.000 0.957 144 D HN 0.101 nan 8.370 nan 0.000 0.484 145 M N 0.177 119.900 119.600 0.205 0.000 2.159 145 M HA -0.074 4.363 4.480 -0.071 0.000 0.263 145 M C 2.046 178.429 176.300 0.139 0.000 1.063 145 M CA 1.063 56.464 55.300 0.168 0.000 1.110 145 M CB -1.181 31.508 32.600 0.148 0.000 1.374 145 M HN -0.081 nan 8.290 nan 0.000 0.411 146 T N 0.116 114.737 114.554 0.112 0.000 2.857 146 T HA -0.045 4.262 4.350 -0.071 0.000 0.266 146 T C 1.999 176.731 174.700 0.054 0.000 1.048 146 T CA 0.906 63.076 62.100 0.117 0.000 1.139 146 T CB -0.044 68.894 68.868 0.116 0.000 0.874 146 T HN 0.355 nan 8.240 nan 0.000 0.455 147 R N 0.468 120.941 120.500 -0.044 0.000 2.091 147 R HA -0.062 4.235 4.340 -0.071 0.000 0.238 147 R C 2.441 178.602 176.300 -0.233 0.000 1.136 147 R CA 1.304 57.229 56.100 -0.291 0.000 0.959 147 R CB -0.632 29.250 30.300 -0.696 0.000 0.856 147 R HN 0.305 nan 8.270 nan 0.000 0.437 148 L N 0.797 122.036 121.223 0.027 0.000 1.994 148 L HA -0.179 4.118 4.340 -0.071 0.000 0.208 148 L C 2.462 179.431 176.870 0.165 0.000 1.071 148 L CA 2.369 57.332 54.840 0.205 0.000 0.745 148 L CB -0.665 41.544 42.059 0.250 0.000 0.892 148 L HN 0.279 nan 8.230 nan 0.000 0.431 149 T N -2.407 112.248 114.554 0.169 0.000 2.812 149 T HA -0.143 4.164 4.350 -0.071 0.000 0.264 149 T C 2.010 176.851 174.700 0.235 0.000 1.042 149 T CA 1.455 63.688 62.100 0.220 0.000 1.140 149 T CB -0.881 68.124 68.868 0.228 0.000 0.870 149 T HN 0.376 nan 8.240 nan 0.000 0.445 150 L N 1.014 122.344 121.223 0.179 0.000 2.012 150 L HA -0.109 4.188 4.340 -0.071 0.000 0.210 150 L C 2.648 179.671 176.870 0.255 0.000 1.073 150 L CA 1.862 56.781 54.840 0.131 0.000 0.748 150 L CB -0.599 41.410 42.059 -0.084 0.000 0.891 150 L HN 0.215 nan 8.230 nan 0.000 0.431 151 D N -1.136 119.389 120.400 0.209 0.000 2.144 151 D HA -0.132 4.465 4.640 -0.071 0.000 0.200 151 D C 2.178 178.605 176.300 0.212 0.000 0.978 151 D CA 1.295 55.448 54.000 0.255 0.000 0.833 151 D CB -0.073 40.810 40.800 0.138 0.000 0.961 151 D HN 0.193 nan 8.370 nan 0.000 0.470 152 T N 0.380 115.065 114.554 0.218 0.000 2.746 152 T HA -0.060 4.247 4.350 -0.071 0.000 0.267 152 T C 2.112 176.993 174.700 0.301 0.000 1.039 152 T CA 0.630 62.869 62.100 0.233 0.000 1.142 152 T CB -0.174 68.841 68.868 0.245 0.000 0.866 152 T HN 0.153 nan 8.240 nan 0.000 0.444 153 I N 1.087 121.850 120.570 0.322 0.000 2.315 153 I HA -0.056 4.071 4.170 -0.071 0.000 0.248 153 I C 2.859 179.141 176.117 0.275 0.000 1.117 153 I CA 1.061 62.515 61.300 0.256 0.000 1.404 153 I CB -0.639 37.495 38.000 0.223 0.000 1.071 153 I HN 0.302 nan 8.210 nan 0.000 0.419 154 G N 1.052 110.043 108.800 0.318 0.000 2.418 154 G HA2 -0.245 3.672 3.960 -0.071 0.000 0.217 154 G HA3 -0.245 3.672 3.960 -0.071 0.000 0.217 154 G C 1.615 176.382 174.900 -0.223 0.000 1.158 154 G CA 0.511 45.658 45.100 0.079 0.000 0.771 154 G HN 0.201 nan 8.290 nan 0.000 0.545 155 L N 0.601 121.770 121.223 -0.091 0.000 2.005 155 L HA 0.021 4.319 4.340 -0.071 0.000 0.207 155 L C 2.797 179.668 176.870 0.002 0.000 1.072 155 L CA 1.542 56.323 54.840 -0.098 0.000 0.744 155 L CB -0.770 41.270 42.059 -0.032 0.000 0.895 155 L HN 0.279 nan 8.230 nan 0.000 0.433 156 C N -0.506 118.855 119.300 0.101 0.000 2.446 156 C HA 0.085 4.502 4.460 -0.071 0.000 0.279 156 C C 2.674 177.695 174.990 0.052 0.000 1.366 156 C CA 0.336 59.427 59.018 0.121 0.000 1.763 156 C CB -1.745 26.110 27.740 0.192 0.000 1.929 156 C HN 0.730 nan 8.230 nan 0.000 0.509 157 G N 0.472 109.340 108.800 0.112 0.000 2.395 157 G HA2 0.017 3.935 3.960 -0.071 0.000 0.214 157 G HA3 0.017 3.935 3.960 -0.071 0.000 0.214 157 G C 0.830 175.969 174.900 0.399 0.000 1.177 157 G CA 1.273 46.525 45.100 0.253 0.000 0.794 157 G HN 0.622 nan 8.290 nan 0.000 0.532 158 F N -2.219 117.746 119.950 0.025 0.000 2.875 158 F HA 0.415 4.898 4.527 -0.072 0.000 0.334 158 F C -0.017 175.779 175.800 -0.006 0.000 1.228 158 F CA -1.260 56.741 58.000 0.001 0.000 1.094 158 F CB -1.318 37.664 39.000 -0.029 0.000 1.239 158 F HN 0.164 nan 8.300 nan 0.000 0.509 159 N N 1.079 119.681 118.700 -0.163 0.000 2.721 159 N HA -0.310 4.387 4.740 -0.071 0.000 0.249 159 N C -1.099 174.213 175.510 -0.330 0.000 1.072 159 N CA 0.476 53.415 53.050 -0.185 0.000 0.710 159 N CB -0.774 37.665 38.487 -0.080 0.000 0.993 159 N HN 0.679 nan 8.380 nan 0.000 0.547 160 Y N 0.677 120.487 120.300 -0.818 0.000 2.352 160 Y HA 0.453 4.960 4.550 -0.072 0.000 0.339 160 Y C -0.034 175.349 175.900 -0.861 0.000 0.992 160 Y CA -0.760 56.765 58.100 -0.958 0.000 1.100 160 Y CB 0.912 38.390 38.460 -1.636 0.000 1.192 160 Y HN -0.038 nan 8.280 nan 0.000 0.458 161 R N 5.983 125.783 120.500 -1.167 0.000 2.204 161 R HA 0.190 4.487 4.340 -0.071 0.000 0.341 161 R C -0.160 175.692 176.300 -0.747 0.000 1.035 161 R CA -0.285 55.372 56.100 -0.738 0.000 0.887 161 R CB 0.335 30.360 30.300 -0.459 0.000 1.114 161 R HN 0.754 nan 8.270 nan 0.000 0.473 162 F N 1.179 120.976 119.950 -0.255 0.000 2.502 162 F HA -0.054 4.431 4.527 -0.070 0.000 0.298 162 F C 0.828 176.628 175.800 0.000 0.000 1.111 162 F CA 0.148 58.078 58.000 -0.115 0.000 1.445 162 F CB -0.079 38.877 39.000 -0.073 0.000 1.081 162 F HN 0.519 nan 8.300 nan 0.000 0.558 163 N N 0.106 118.886 118.700 0.135 0.000 2.725 163 N HA -0.204 4.493 4.740 -0.071 0.000 0.251 163 N C 1.044 176.703 175.510 0.248 0.000 1.031 163 N CA 0.855 54.036 53.050 0.219 0.000 0.720 163 N CB -1.413 37.123 38.487 0.081 0.000 0.930 163 N HN 0.163 nan 8.380 nan 0.000 0.543 164 S N -1.007 114.735 115.700 0.069 0.000 2.423 164 S HA -0.003 4.424 4.470 -0.071 0.000 0.231 164 S C 1.236 175.705 174.600 -0.220 0.000 1.014 164 S CA 0.560 58.688 58.200 -0.120 0.000 0.965 164 S CB -0.070 62.944 63.200 -0.311 0.000 0.785 164 S HN 0.429 nan 8.310 nan 0.000 0.495 165 F N -0.292 119.711 119.950 0.089 0.000 2.811 165 F HA 0.206 4.689 4.527 -0.072 0.000 0.301 165 F C 0.862 176.514 175.800 -0.246 0.000 1.151 165 F CA -0.106 57.844 58.000 -0.084 0.000 1.412 165 F CB -0.500 38.398 39.000 -0.170 0.000 1.113 165 F HN 0.225 nan 8.300 nan 0.000 0.579 166 Y N -0.300 120.086 120.300 0.144 0.000 2.485 166 Y HA 0.303 4.810 4.550 -0.071 0.000 0.260 166 Y C 0.463 176.404 175.900 0.068 0.000 1.173 166 Y CA -0.274 57.884 58.100 0.097 0.000 1.252 166 Y CB 0.128 38.630 38.460 0.070 0.000 1.123 166 Y HN -0.207 nan 8.280 nan 0.000 0.524 167 R N -1.136 119.453 120.500 0.150 0.000 2.740 167 R HA 0.294 4.591 4.340 -0.071 0.000 0.273 167 R C -0.651 175.686 176.300 0.062 0.000 0.998 167 R CA -0.598 55.564 56.100 0.104 0.000 0.900 167 R CB 1.443 31.804 30.300 0.101 0.000 1.223 167 R HN 0.018 nan 8.270 nan 0.000 0.466 168 D N 0.467 120.896 120.400 0.048 0.000 2.201 168 D HA -0.054 4.543 4.640 -0.071 0.000 0.209 168 D C -0.248 176.067 176.300 0.025 0.000 0.961 168 D CA 0.836 54.855 54.000 0.031 0.000 0.861 168 D CB 0.315 41.129 40.800 0.024 0.000 0.997 168 D HN 0.196 nan 8.370 nan 0.000 0.486 169 Q N 0.972 120.789 119.800 0.029 0.000 2.274 169 Q HA 0.342 4.639 4.340 -0.071 0.000 0.256 169 Q C -2.351 173.671 176.000 0.037 0.000 0.927 169 Q CA -1.675 54.143 55.803 0.024 0.000 0.939 169 Q CB 1.273 30.022 28.738 0.018 0.000 1.201 169 Q HN 0.016 nan 8.270 nan 0.000 0.426 170 P HA -0.094 nan 4.420 nan 0.000 0.270 170 P C -0.562 176.808 177.300 0.116 0.000 1.223 170 P CA -0.215 62.918 63.100 0.055 0.000 0.785 170 P CB 0.439 32.146 31.700 0.011 0.000 0.923 171 H N 3.780 122.899 119.070 0.082 0.000 3.115 171 H HA -0.067 4.446 4.556 -0.071 0.000 0.324 171 H C -1.377 174.033 175.328 0.137 0.000 1.007 171 H CA -0.561 55.586 56.048 0.165 0.000 1.385 171 H CB 0.272 30.235 29.762 0.336 0.000 1.351 171 H HN 0.252 nan 8.280 nan 0.000 0.592 172 P HA -0.187 nan 4.420 nan 0.000 0.218 172 P C 1.531 178.965 177.300 0.224 0.000 1.148 172 P CA 1.058 64.224 63.100 0.109 0.000 0.822 172 P CB -0.216 31.488 31.700 0.008 0.000 0.784 173 F N 0.448 120.627 119.950 0.381 0.000 2.095 173 F HA -0.191 4.293 4.527 -0.071 0.000 0.298 173 F C 2.069 177.861 175.800 -0.015 0.000 1.104 173 F CA 1.503 59.617 58.000 0.190 0.000 1.232 173 F CB -0.819 38.344 39.000 0.271 0.000 0.987 173 F HN -0.244 nan 8.300 nan 0.000 0.475 174 I N -0.387 120.284 120.570 0.168 0.000 2.208 174 I HA -0.344 3.783 4.170 -0.071 0.000 0.245 174 I C 2.246 178.279 176.117 -0.140 0.000 1.097 174 I CA 1.817 63.055 61.300 -0.104 0.000 1.363 174 I CB -0.936 36.956 38.000 -0.179 0.000 1.051 174 I HN 0.175 nan 8.210 nan 0.000 0.413 175 T N -0.033 114.483 114.554 -0.063 0.000 2.708 175 T HA -0.153 4.154 4.350 -0.071 0.000 0.266 175 T C 2.129 176.748 174.700 -0.135 0.000 1.037 175 T CA 1.844 63.899 62.100 -0.075 0.000 1.146 175 T CB -0.176 68.673 68.868 -0.031 0.000 0.865 175 T HN 0.285 nan 8.240 nan 0.000 0.435 176 S N 0.998 116.589 115.700 -0.182 0.000 2.368 176 S HA 0.003 4.430 4.470 -0.071 0.000 0.224 176 S C 2.031 176.406 174.600 -0.374 0.000 1.029 176 S CA 0.997 59.045 58.200 -0.253 0.000 0.988 176 S CB -0.372 62.666 63.200 -0.271 0.000 0.838 176 S HN 0.414 nan 8.310 nan 0.000 0.462 177 M N 1.164 120.460 119.600 -0.506 0.000 2.086 177 M HA -0.114 4.323 4.480 -0.071 0.000 0.261 177 M C 1.920 178.024 176.300 -0.327 0.000 1.067 177 M CA 1.520 56.508 55.300 -0.520 0.000 1.116 177 M CB -0.270 32.013 32.600 -0.529 0.000 1.348 177 M HN 0.161 nan 8.290 nan 0.000 0.407 178 V N 0.160 119.943 119.914 -0.219 0.000 2.358 178 V HA -0.261 3.816 4.120 -0.071 0.000 0.246 178 V C 2.406 178.451 176.094 -0.081 0.000 1.047 178 V CA 2.080 64.320 62.300 -0.100 0.000 1.035 178 V CB -0.829 30.956 31.823 -0.063 0.000 0.658 178 V HN 0.523 nan 8.190 nan 0.000 0.452 179 R N 0.100 120.537 120.500 -0.105 0.000 2.083 179 R HA -0.176 4.121 4.340 -0.071 0.000 0.237 179 R C 2.334 178.604 176.300 -0.049 0.000 1.137 179 R CA 1.753 57.812 56.100 -0.067 0.000 0.951 179 R CB -0.531 29.729 30.300 -0.067 0.000 0.851 179 R HN 0.492 nan 8.270 nan 0.000 0.434 180 A N 0.856 123.585 122.820 -0.152 0.000 1.883 180 A HA -0.176 4.101 4.320 -0.071 0.000 0.217 180 A C 2.199 179.759 177.584 -0.040 0.000 1.186 180 A CA 1.353 53.299 52.037 -0.151 0.000 0.624 180 A CB -0.664 17.880 19.000 -0.759 0.000 0.822 180 A HN 0.376 nan 8.150 nan 0.000 0.444 181 L N -0.722 120.429 121.223 -0.120 0.000 2.042 181 L HA -0.217 4.081 4.340 -0.071 0.000 0.210 181 L C 2.254 179.208 176.870 0.139 0.000 1.076 181 L CA 1.650 56.583 54.840 0.155 0.000 0.749 181 L CB -0.520 41.630 42.059 0.152 0.000 0.893 181 L HN 0.351 nan 8.230 nan 0.000 0.432 182 D N -0.503 119.930 120.400 0.056 0.000 2.097 182 D HA -0.225 4.372 4.640 -0.071 0.000 0.195 182 D C 2.021 178.314 176.300 -0.012 0.000 0.989 182 D CA 1.185 55.201 54.000 0.027 0.000 0.827 182 D CB 0.070 40.872 40.800 0.003 0.000 0.966 182 D HN 0.234 nan 8.370 nan 0.000 0.456 183 E N 0.868 121.045 120.200 -0.038 0.000 2.077 183 E HA -0.112 4.195 4.350 -0.071 0.000 0.193 183 E C 1.844 178.278 176.600 -0.277 0.000 0.989 183 E CA 1.617 57.907 56.400 -0.184 0.000 0.800 183 E CB -0.383 29.171 29.700 -0.242 0.000 0.746 183 E HN 0.148 nan 8.360 nan 0.000 0.452 184 A N 0.227 122.987 122.820 -0.101 0.000 1.933 184 A HA -0.152 4.126 4.320 -0.071 0.000 0.218 184 A C 2.146 179.725 177.584 -0.007 0.000 1.175 184 A CA 1.885 53.892 52.037 -0.050 0.000 0.628 184 A CB -0.474 18.754 19.000 0.379 0.000 0.814 184 A HN 0.290 nan 8.150 nan 0.000 0.444 185 M N 0.346 119.985 119.600 0.064 0.000 2.175 185 M HA -0.071 4.366 4.480 -0.071 0.000 0.264 185 M C 1.559 177.859 176.300 0.001 0.000 1.063 185 M CA 1.089 56.433 55.300 0.073 0.000 1.119 185 M CB -1.610 31.040 32.600 0.083 0.000 1.377 185 M HN 0.388 nan 8.290 nan 0.000 0.415 186 N N 0.536 119.197 118.700 -0.065 0.000 2.223 186 N HA -0.121 4.576 4.740 -0.071 0.000 0.185 186 N C 1.507 176.934 175.510 -0.139 0.000 1.016 186 N CA 0.942 53.939 53.050 -0.089 0.000 0.863 186 N CB -0.290 38.135 38.487 -0.103 0.000 0.983 186 N HN 0.430 nan 8.380 nan 0.000 0.429 187 K N -0.048 120.183 120.400 -0.281 0.000 2.281 187 K HA -0.086 4.191 4.320 -0.071 0.000 0.203 187 K C 0.510 177.026 176.600 -0.140 0.000 1.046 187 K CA 0.246 56.284 56.287 -0.415 0.000 0.938 187 K CB -0.015 31.831 32.500 -1.091 0.000 0.737 187 K HN 0.032 nan 8.250 nan 0.000 0.458 202 K N 1.919 122.332 120.400 0.021 0.000 2.103 202 K HA -0.026 4.252 4.320 -0.071 0.000 0.207 202 K C 2.022 178.692 176.600 0.117 0.000 1.048 202 K CA 1.054 57.391 56.287 0.083 0.000 0.930 202 K CB 0.077 32.605 32.500 0.047 0.000 0.716 202 K HN 0.133 nan 8.250 nan 0.000 0.444 203 R N 1.250 121.789 120.500 0.066 0.000 2.066 203 R HA -0.191 4.107 4.340 -0.071 0.000 0.232 203 R C 2.356 178.691 176.300 0.058 0.000 1.131 203 R CA 1.738 57.869 56.100 0.053 0.000 0.955 203 R CB -0.027 30.291 30.300 0.029 0.000 0.851 203 R HN 0.097 nan 8.270 nan 0.000 0.432 204 Q N -0.119 119.718 119.800 0.063 0.000 2.119 204 Q HA -0.145 4.152 4.340 -0.071 0.000 0.201 204 Q C 1.725 177.781 176.000 0.093 0.000 0.972 204 Q CA 1.496 57.331 55.803 0.053 0.000 0.847 204 Q CB -0.494 28.267 28.738 0.037 0.000 0.903 204 Q HN 0.306 nan 8.270 nan 0.000 0.433 205 F N 0.767 120.692 119.950 -0.042 0.000 2.091 205 F HA -0.239 4.246 4.527 -0.071 0.000 0.299 205 F C 2.015 177.802 175.800 -0.022 0.000 1.103 205 F CA 1.805 59.782 58.000 -0.039 0.000 1.228 205 F CB -0.322 38.667 39.000 -0.018 0.000 0.984 205 F HN 0.171 nan 8.300 nan 0.000 0.477 206 Q N 0.125 119.943 119.800 0.030 0.000 2.119 206 Q HA -0.220 4.077 4.340 -0.071 0.000 0.201 206 Q C 2.284 178.237 176.000 -0.080 0.000 0.972 206 Q CA 1.679 57.447 55.803 -0.059 0.000 0.847 206 Q CB -0.712 28.036 28.738 0.017 0.000 0.903 206 Q HN 0.635 nan 8.270 nan 0.000 0.433 207 E N 0.567 120.739 120.200 -0.045 0.000 2.106 207 E HA -0.179 4.128 4.350 -0.071 0.000 0.192 207 E C 0.966 177.511 176.600 -0.091 0.000 0.984 207 E CA 0.980 57.351 56.400 -0.049 0.000 0.806 207 E CB 0.240 29.925 29.700 -0.024 0.000 0.750 207 E HN 0.208 nan 8.360 nan 0.000 0.458 208 D N 0.697 121.021 120.400 -0.126 0.000 2.097 208 D HA -0.117 4.481 4.640 -0.071 0.000 0.197 208 D C 2.133 178.271 176.300 -0.269 0.000 0.984 208 D CA 0.851 54.734 54.000 -0.195 0.000 0.826 208 D CB -0.248 40.432 40.800 -0.200 0.000 0.973 208 D HN 0.287 nan 8.370 nan 0.000 0.460 209 I N 1.043 121.422 120.570 -0.318 0.000 2.145 209 I HA -0.315 3.812 4.170 -0.071 0.000 0.244 209 I C 2.490 178.528 176.117 -0.131 0.000 1.075 209 I CA 1.290 62.440 61.300 -0.249 0.000 1.332 209 I CB -0.241 37.592 38.000 -0.278 0.000 1.033 209 I HN -0.016 nan 8.210 nan 0.000 0.410 210 K N 0.837 121.175 120.400 -0.103 0.000 2.057 210 K HA -0.161 4.116 4.320 -0.071 0.000 0.207 210 K C 2.119 178.694 176.600 -0.040 0.000 1.049 210 K CA 1.399 57.653 56.287 -0.054 0.000 0.931 210 K CB 0.015 32.493 32.500 -0.038 0.000 0.714 210 K HN 0.124 nan 8.250 nan 0.000 0.440 211 V N 1.564 121.441 119.914 -0.062 0.000 2.332 211 V HA -0.300 3.777 4.120 -0.071 0.000 0.248 211 V C 2.401 178.506 176.094 0.018 0.000 1.055 211 V CA 1.869 64.155 62.300 -0.023 0.000 1.038 211 V CB -0.330 31.460 31.823 -0.055 0.000 0.651 211 V HN 0.399 nan 8.190 nan 0.000 0.450 212 M N -0.135 119.407 119.600 -0.097 0.000 2.059 212 M HA -0.159 4.278 4.480 -0.071 0.000 0.259 212 M C 2.245 178.625 176.300 0.133 0.000 1.072 212 M CA 1.925 57.207 55.300 -0.030 0.000 1.117 212 M CB -0.724 31.728 32.600 -0.246 0.000 1.320 212 M HN 0.363 nan 8.290 nan 0.000 0.408 213 N N 0.851 119.568 118.700 0.027 0.000 2.094 213 N HA -0.175 4.523 4.740 -0.071 0.000 0.191 213 N C 1.219 176.728 175.510 -0.002 0.000 1.023 213 N CA 1.503 54.548 53.050 -0.007 0.000 0.857 213 N CB -0.765 37.701 38.487 -0.036 0.000 1.013 213 N HN 0.310 nan 8.380 nan 0.000 0.426 214 D N 0.461 120.872 120.400 0.018 0.000 2.097 214 D HA -0.110 4.487 4.640 -0.071 0.000 0.195 214 D C 2.057 178.373 176.300 0.027 0.000 0.989 214 D CA 0.469 54.480 54.000 0.018 0.000 0.827 214 D CB -0.388 40.429 40.800 0.028 0.000 0.966 214 D HN 0.140 nan 8.370 nan 0.000 0.456 215 L N 0.392 121.661 121.223 0.077 0.000 2.027 215 L HA -0.108 4.189 4.340 -0.071 0.000 0.206 215 L C 2.189 179.024 176.870 -0.060 0.000 1.074 215 L CA 1.320 56.182 54.840 0.036 0.000 0.745 215 L CB -0.454 41.674 42.059 0.116 0.000 0.898 215 L HN -0.118 nan 8.230 nan 0.000 0.433 216 V N -0.036 119.839 119.914 -0.066 0.000 2.358 216 V HA -0.251 3.826 4.120 -0.071 0.000 0.246 216 V C 2.280 178.286 176.094 -0.146 0.000 1.047 216 V CA 1.844 64.022 62.300 -0.204 0.000 1.035 216 V CB -0.853 30.827 31.823 -0.237 0.000 0.658 216 V HN 0.433 nan 8.190 nan 0.000 0.452 217 D N 0.043 120.384 120.400 -0.098 0.000 2.123 217 D HA -0.171 4.426 4.640 -0.071 0.000 0.196 217 D C 2.263 178.532 176.300 -0.051 0.000 0.992 217 D CA 1.676 55.627 54.000 -0.082 0.000 0.833 217 D CB -0.267 40.492 40.800 -0.070 0.000 0.954 217 D HN 0.343 nan 8.370 nan 0.000 0.455 218 K N 0.456 120.835 120.400 -0.034 0.000 2.009 218 K HA -0.108 4.170 4.320 -0.071 0.000 0.210 218 K C 2.371 178.969 176.600 -0.003 0.000 1.049 218 K CA 0.752 57.032 56.287 -0.012 0.000 0.929 218 K CB -0.895 31.606 32.500 0.002 0.000 0.714 218 K HN 0.236 nan 8.250 nan 0.000 0.440 219 I N 0.406 120.972 120.570 -0.005 0.000 2.226 219 I HA -0.187 3.940 4.170 -0.071 0.000 0.245 219 I C 2.374 178.511 176.117 0.032 0.000 1.100 219 I CA 1.610 62.936 61.300 0.043 0.000 1.374 219 I CB -0.282 37.797 38.000 0.131 0.000 1.057 219 I HN 0.224 nan 8.210 nan 0.000 0.413 220 I N 0.473 121.038 120.570 -0.010 0.000 2.099 220 I HA -0.342 3.786 4.170 -0.071 0.000 0.239 220 I C 2.797 178.909 176.117 -0.008 0.000 1.066 220 I CA 1.546 62.836 61.300 -0.016 0.000 1.324 220 I CB -0.637 37.331 38.000 -0.054 0.000 1.037 220 I HN 0.202 nan 8.210 nan 0.000 0.401 221 A N 0.747 123.558 122.820 -0.014 0.000 1.873 221 A HA -0.294 3.984 4.320 -0.071 0.000 0.218 221 A C 1.971 179.555 177.584 0.001 0.000 1.193 221 A CA 2.395 54.427 52.037 -0.008 0.000 0.629 221 A CB -0.851 18.143 19.000 -0.010 0.000 0.826 221 A HN 0.413 nan 8.150 nan 0.000 0.447 222 D N -0.842 119.563 120.400 0.008 0.000 2.133 222 D HA -0.199 4.398 4.640 -0.071 0.000 0.192 222 D C 2.062 178.370 176.300 0.012 0.000 1.001 222 D CA 1.850 55.858 54.000 0.014 0.000 0.844 222 D CB -0.323 40.492 40.800 0.024 0.000 0.944 222 D HN 0.439 nan 8.370 nan 0.000 0.447 223 R N 1.228 121.738 120.500 0.017 0.000 2.075 223 R HA -0.019 4.278 4.340 -0.071 0.000 0.232 223 R C 1.951 178.254 176.300 0.006 0.000 1.126 223 R CA 1.272 57.381 56.100 0.014 0.000 0.963 223 R CB -0.041 30.274 30.300 0.025 0.000 0.858 223 R HN 0.070 nan 8.270 nan 0.000 0.435 224 K N -0.311 120.092 120.400 0.004 0.000 2.057 224 K HA -0.036 4.241 4.320 -0.071 0.000 0.207 224 K C 2.063 178.663 176.600 -0.000 0.000 1.049 224 K CA 1.303 57.590 56.287 0.001 0.000 0.931 224 K CB -0.202 32.297 32.500 -0.001 0.000 0.714 224 K HN 0.247 nan 8.250 nan 0.000 0.440 225 A N 1.635 124.456 122.820 0.000 0.000 1.883 225 A HA -0.204 4.074 4.320 -0.071 0.000 0.217 225 A C 2.233 179.816 177.584 -0.001 0.000 1.186 225 A CA 2.358 54.394 52.037 -0.000 0.000 0.624 225 A CB -0.688 18.312 19.000 0.001 0.000 0.822 225 A HN 0.414 nan 8.150 nan 0.000 0.444 226 S N -1.985 113.715 115.700 -0.001 0.000 2.436 226 S HA 0.309 4.737 4.470 -0.071 0.000 0.228 226 S C 1.670 176.267 174.600 -0.006 0.000 1.014 226 S CA 1.262 59.460 58.200 -0.004 0.000 0.950 226 S CB -0.533 62.665 63.200 -0.004 0.000 0.784 226 S HN 1.996 nan 8.310 nan 0.000 0.504 227 G N 2.096 110.892 108.800 -0.005 0.000 2.168 227 G HA2 -0.338 3.579 3.960 -0.071 0.000 0.263 227 G HA3 -0.338 3.579 3.960 -0.071 0.000 0.263 227 G C -0.132 174.761 174.900 -0.011 0.000 0.977 227 G CA 0.394 45.490 45.100 -0.007 0.000 0.659 227 G HN 0.962 nan 8.290 nan 0.000 0.533 228 E N 0.485 120.677 120.200 -0.012 0.000 2.413 228 E HA 0.397 4.704 4.350 -0.071 0.000 0.263 228 E C -0.255 176.331 176.600 -0.023 0.000 1.015 228 E CA -0.132 56.257 56.400 -0.017 0.000 0.916 228 E CB 0.644 30.334 29.700 -0.017 0.000 0.947 228 E HN 0.260 nan 8.360 nan 0.000 0.440 229 Q N 1.978 121.759 119.800 -0.031 0.000 2.271 229 Q HA 0.374 4.672 4.340 -0.071 0.000 0.258 229 Q C -0.804 175.164 176.000 -0.054 0.000 0.936 229 Q CA -0.505 55.270 55.803 -0.046 0.000 0.909 229 Q CB 2.067 30.777 28.738 -0.046 0.000 1.253 229 Q HN 0.554 nan 8.270 nan 0.000 0.440 230 S N 0.694 116.351 115.700 -0.071 0.000 2.745 230 S HA 0.339 4.766 4.470 -0.071 0.000 0.306 230 S C -0.190 174.348 174.600 -0.103 0.000 1.137 230 S CA -0.685 57.476 58.200 -0.065 0.000 0.900 230 S CB 1.037 64.213 63.200 -0.039 0.000 1.176 230 S HN 0.451 nan 8.310 nan 0.000 0.520 231 D N 2.044 122.407 120.400 -0.062 0.000 2.352 231 D HA 0.107 4.705 4.640 -0.071 0.000 0.236 231 D C -0.158 176.162 176.300 0.033 0.000 1.148 231 D CA 0.234 54.196 54.000 -0.062 0.000 0.844 231 D CB -0.253 40.537 40.800 -0.017 0.000 0.933 231 D HN 0.513 nan 8.370 nan 0.000 0.507 232 D N -1.200 119.197 120.400 -0.004 0.000 2.440 232 D HA 0.106 4.703 4.640 -0.071 0.000 0.258 232 D C 1.444 177.801 176.300 0.096 0.000 1.092 232 D CA -0.748 53.325 54.000 0.121 0.000 1.016 232 D CB 0.971 41.826 40.800 0.091 0.000 1.141 232 D HN -0.120 nan 8.370 nan 0.000 0.552 233 L N -0.475 120.859 121.223 0.186 0.000 2.141 233 L HA -0.098 4.200 4.340 -0.071 0.000 0.209 233 L C 2.271 179.260 176.870 0.197 0.000 1.094 233 L CA 0.554 55.525 54.840 0.219 0.000 0.763 233 L CB -0.466 41.611 42.059 0.031 0.000 0.908 233 L HN 0.365 nan 8.230 nan 0.000 0.437 234 L N -0.557 120.765 121.223 0.165 0.000 2.042 234 L HA -0.210 4.087 4.340 -0.071 0.000 0.210 234 L C 2.398 179.302 176.870 0.057 0.000 1.076 234 L CA 2.101 57.015 54.840 0.123 0.000 0.749 234 L CB -0.846 41.296 42.059 0.138 0.000 0.893 234 L HN 0.152 nan 8.230 nan 0.000 0.432 235 T N -1.370 113.174 114.554 -0.016 0.000 2.708 235 T HA -0.206 4.101 4.350 -0.071 0.000 0.266 235 T C 1.665 176.333 174.700 -0.054 0.000 1.037 235 T CA 1.850 63.904 62.100 -0.078 0.000 1.146 235 T CB -0.509 68.251 68.868 -0.179 0.000 0.865 235 T HN 0.577 nan 8.240 nan 0.000 0.435 236 H N 0.426 119.518 119.070 0.038 0.000 2.387 236 H HA 0.028 4.541 4.556 -0.071 0.000 0.299 236 H C 2.288 177.637 175.328 0.034 0.000 1.099 236 H CA 1.363 57.425 56.048 0.024 0.000 1.315 236 H CB -0.149 29.621 29.762 0.014 0.000 1.380 236 H HN 0.262 nan 8.280 nan 0.000 0.513 237 M N -0.242 119.458 119.600 0.167 0.000 2.288 237 M HA -0.060 4.378 4.480 -0.071 0.000 0.266 237 M C 1.806 178.149 176.300 0.072 0.000 1.072 237 M CA 0.916 56.288 55.300 0.120 0.000 1.132 237 M CB 0.155 32.831 32.600 0.128 0.000 1.386 237 M HN 0.241 nan 8.290 nan 0.000 0.432 238 L N 0.074 121.329 121.223 0.054 0.000 2.156 238 L HA -0.165 4.132 4.340 -0.071 0.000 0.208 238 L C 1.583 178.471 176.870 0.029 0.000 1.095 238 L CA 0.762 55.620 54.840 0.031 0.000 0.770 238 L CB -0.539 41.531 42.059 0.018 0.000 0.914 238 L HN 0.327 nan 8.230 nan 0.000 0.439 239 N N -0.177 118.546 118.700 0.038 0.000 2.353 239 N HA 0.051 4.748 4.740 -0.071 0.000 0.185 239 N C 0.739 176.273 175.510 0.041 0.000 1.098 239 N CA 0.336 53.406 53.050 0.034 0.000 0.872 239 N CB 0.183 38.690 38.487 0.033 0.000 0.970 239 N HN 0.166 nan 8.380 nan 0.000 0.467 240 G N 0.352 109.183 108.800 0.052 0.000 2.448 240 G HA2 0.416 4.333 3.960 -0.071 0.000 0.285 240 G HA3 0.416 4.333 3.960 -0.071 0.000 0.285 240 G C -0.215 174.703 174.900 0.030 0.000 1.176 240 G CA -0.243 44.884 45.100 0.045 0.000 0.852 240 G HN -0.139 nan 8.290 nan 0.000 0.530 241 K N 1.188 121.601 120.400 0.021 0.000 2.443 241 K HA 0.222 4.499 4.320 -0.071 0.000 0.252 241 K C -1.182 175.425 176.600 0.011 0.000 0.933 241 K CA -0.932 55.365 56.287 0.016 0.000 0.792 241 K CB 2.521 35.029 32.500 0.015 0.000 1.185 241 K HN 0.624 nan 8.250 nan 0.000 0.425 242 D N 4.191 124.598 120.400 0.011 0.000 2.434 242 D HA 0.026 4.624 4.640 -0.071 0.000 0.252 242 D C -1.207 175.099 176.300 0.011 0.000 1.185 242 D CA -1.536 52.469 54.000 0.007 0.000 0.886 242 D CB 1.016 41.822 40.800 0.011 0.000 1.148 242 D HN 0.124 nan 8.370 nan 0.000 0.483 243 P HA -0.181 nan 4.420 nan 0.000 0.217 243 P C 0.884 178.195 177.300 0.018 0.000 1.148 243 P CA 1.176 64.283 63.100 0.012 0.000 0.828 243 P CB 0.344 32.050 31.700 0.010 0.000 0.783 244 E N -0.554 119.660 120.200 0.023 0.000 2.051 244 E HA -0.115 4.192 4.350 -0.071 0.000 0.192 244 E C 1.869 178.486 176.600 0.027 0.000 0.991 244 E CA 2.100 58.518 56.400 0.029 0.000 0.799 244 E CB -0.253 29.469 29.700 0.038 0.000 0.748 244 E HN 0.414 nan 8.360 nan 0.000 0.449 245 T N -4.704 109.865 114.554 0.026 0.000 2.969 245 T HA 0.294 4.601 4.350 -0.071 0.000 0.250 245 T C 1.507 176.219 174.700 0.021 0.000 1.021 245 T CA 0.408 62.523 62.100 0.025 0.000 1.003 245 T CB 0.991 69.876 68.868 0.028 0.000 1.040 245 T HN 0.262 nan 8.240 nan 0.000 0.492 246 G N 1.721 110.533 108.800 0.019 0.000 2.148 246 G HA2 -0.236 3.681 3.960 -0.071 0.000 0.254 246 G HA3 -0.236 3.681 3.960 -0.071 0.000 0.254 246 G C -0.275 174.636 174.900 0.017 0.000 0.981 246 G CA 0.223 45.333 45.100 0.016 0.000 0.670 246 G HN 0.693 nan 8.290 nan 0.000 0.528 247 E N 1.513 121.725 120.200 0.020 0.000 2.301 247 E HA 0.432 4.740 4.350 -0.071 0.000 0.275 247 E C -2.064 174.548 176.600 0.020 0.000 1.030 247 E CA -1.708 54.704 56.400 0.020 0.000 0.852 247 E CB 1.579 31.294 29.700 0.024 0.000 1.060 247 E HN 0.281 nan 8.360 nan 0.000 0.401 248 P HA 0.131 nan 4.420 nan 0.000 0.278 248 P C -0.420 176.894 177.300 0.024 0.000 1.266 248 P CA -0.452 62.661 63.100 0.022 0.000 0.807 248 P CB 0.863 32.575 31.700 0.020 0.000 1.094 249 L N 1.288 122.527 121.223 0.027 0.000 2.456 249 L HA 0.119 4.416 4.340 -0.071 0.000 0.272 249 L C 1.203 178.085 176.870 0.020 0.000 1.189 249 L CA -0.146 54.711 54.840 0.028 0.000 0.846 249 L CB -0.214 41.865 42.059 0.033 0.000 1.111 249 L HN 0.493 nan 8.230 nan 0.000 0.475 250 D N 0.253 120.665 120.400 0.019 0.000 2.383 250 D HA 0.035 4.633 4.640 -0.071 0.000 0.248 250 D C 0.327 176.620 176.300 -0.012 0.000 1.170 250 D CA -0.532 53.472 54.000 0.007 0.000 0.977 250 D CB 0.711 41.518 40.800 0.011 0.000 1.120 250 D HN 0.348 nan 8.370 nan 0.000 0.481 251 D N -0.681 119.702 120.400 -0.027 0.000 2.178 251 D HA -0.155 4.443 4.640 -0.071 0.000 0.202 251 D C 1.504 177.743 176.300 -0.101 0.000 0.974 251 D CA 0.981 54.949 54.000 -0.054 0.000 0.841 251 D CB -0.108 40.661 40.800 -0.051 0.000 0.953 251 D HN 0.731 nan 8.370 nan 0.000 0.478 252 E N 0.497 120.634 120.200 -0.104 0.000 2.077 252 E HA -0.183 4.124 4.350 -0.071 0.000 0.193 252 E C 1.908 178.367 176.600 -0.234 0.000 0.989 252 E CA 0.756 57.035 56.400 -0.201 0.000 0.800 252 E CB 0.033 29.659 29.700 -0.123 0.000 0.746 252 E HN 0.142 nan 8.360 nan 0.000 0.452 253 N N 0.586 119.260 118.700 -0.044 0.000 2.216 253 N HA -0.131 4.566 4.740 -0.071 0.000 0.183 253 N C 2.099 177.607 175.510 -0.005 0.000 1.017 253 N CA 0.843 53.931 53.050 0.064 0.000 0.861 253 N CB -0.058 38.483 38.487 0.090 0.000 0.986 253 N HN 0.227 nan 8.380 nan 0.000 0.428 254 I N 1.390 121.931 120.570 -0.048 0.000 2.208 254 I HA -0.287 3.840 4.170 -0.071 0.000 0.245 254 I C 2.833 178.868 176.117 -0.137 0.000 1.097 254 I CA 0.939 62.201 61.300 -0.063 0.000 1.363 254 I CB -0.375 37.598 38.000 -0.044 0.000 1.051 254 I HN 0.218 nan 8.210 nan 0.000 0.413 255 R N 0.759 121.142 120.500 -0.196 0.000 2.083 255 R HA -0.237 4.061 4.340 -0.071 0.000 0.237 255 R C 2.411 178.585 176.300 -0.209 0.000 1.137 255 R CA 2.037 57.981 56.100 -0.260 0.000 0.951 255 R CB -0.603 29.497 30.300 -0.334 0.000 0.851 255 R HN 0.253 nan 8.270 nan 0.000 0.434 256 Y N 1.472 121.713 120.300 -0.098 0.000 2.207 256 Y HA -0.188 4.319 4.550 -0.071 0.000 0.287 256 Y C 2.726 178.512 175.900 -0.191 0.000 1.156 256 Y CA 1.177 59.220 58.100 -0.095 0.000 1.182 256 Y CB -0.496 37.931 38.460 -0.055 0.000 0.979 256 Y HN 0.155 nan 8.280 nan 0.000 0.521 257 Q N -0.095 119.633 119.800 -0.121 0.000 2.084 257 Q HA -0.144 4.154 4.340 -0.071 0.000 0.202 257 Q C 2.516 177.959 176.000 -0.928 0.000 0.978 257 Q CA 1.418 56.923 55.803 -0.497 0.000 0.844 257 Q CB -0.675 27.824 28.738 -0.400 0.000 0.898 257 Q HN 0.539 nan 8.270 nan 0.000 0.426 258 I N 0.333 120.588 120.570 -0.525 0.000 2.202 258 I HA -0.248 3.880 4.170 -0.071 0.000 0.242 258 I C 2.270 178.250 176.117 -0.229 0.000 1.091 258 I CA 0.830 61.889 61.300 -0.402 0.000 1.368 258 I CB -0.256 37.479 38.000 -0.442 0.000 1.058 258 I HN 0.101 nan 8.210 nan 0.000 0.410 259 I N 0.307 120.811 120.570 -0.111 0.000 2.208 259 I HA -0.317 3.810 4.170 -0.071 0.000 0.245 259 I C 2.478 178.652 176.117 0.096 0.000 1.097 259 I CA 1.609 62.972 61.300 0.105 0.000 1.363 259 I CB -0.549 37.575 38.000 0.207 0.000 1.051 259 I HN 0.263 nan 8.210 nan 0.000 0.413 260 T N 0.758 115.285 114.554 -0.045 0.000 2.777 260 T HA -0.108 4.199 4.350 -0.071 0.000 0.266 260 T C 1.603 176.318 174.700 0.024 0.000 1.040 260 T CA 1.227 63.315 62.100 -0.021 0.000 1.141 260 T CB -0.252 68.564 68.868 -0.087 0.000 0.868 260 T HN 0.099 nan 8.240 nan 0.000 0.444 261 F N 1.325 121.308 119.950 0.054 0.000 2.161 261 F HA 0.039 4.523 4.527 -0.072 0.000 0.300 261 F C 2.083 177.913 175.800 0.050 0.000 1.089 261 F CA 0.228 58.237 58.000 0.015 0.000 1.282 261 F CB -1.265 37.754 39.000 0.032 0.000 1.010 261 F HN 0.132 nan 8.300 nan 0.000 0.485 262 L N -0.833 120.560 121.223 0.285 0.000 2.023 262 L HA -0.190 4.107 4.340 -0.071 0.000 0.205 262 L C 2.505 179.547 176.870 0.286 0.000 1.073 262 L CA 0.654 55.654 54.840 0.268 0.000 0.745 262 L CB -0.597 41.630 42.059 0.281 0.000 0.900 262 L HN 0.013 nan 8.230 nan 0.000 0.435 263 I N 0.300 121.017 120.570 0.245 0.000 2.179 263 I HA -0.268 3.860 4.170 -0.071 0.000 0.242 263 I C 2.715 178.913 176.117 0.135 0.000 1.088 263 I CA 1.809 63.272 61.300 0.271 0.000 1.357 263 I CB -1.351 36.833 38.000 0.306 0.000 1.051 263 I HN 0.212 nan 8.210 nan 0.000 0.409 264 A N 0.144 122.923 122.820 -0.069 0.000 1.970 264 A HA 0.089 4.366 4.320 -0.071 0.000 0.216 264 A C 2.408 179.903 177.584 -0.149 0.000 1.170 264 A CA 1.457 53.268 52.037 -0.378 0.000 0.645 264 A CB -0.920 17.660 19.000 -0.699 0.000 0.816 264 A HN 0.429 nan 8.150 nan 0.000 0.447 265 G N -0.890 107.920 108.800 0.017 0.000 2.490 265 G HA2 -0.038 3.879 3.960 -0.071 0.000 0.211 265 G HA3 -0.038 3.879 3.960 -0.071 0.000 0.211 265 G C 1.521 176.492 174.900 0.118 0.000 1.159 265 G CA 0.898 46.040 45.100 0.069 0.000 0.819 265 G HN 0.755 nan 8.290 nan 0.000 0.539 266 H N 0.543 119.666 119.070 0.088 0.000 2.319 266 H HA 0.017 4.531 4.556 -0.070 0.000 0.299 266 H C 1.916 177.302 175.328 0.097 0.000 1.092 266 H CA 1.741 57.852 56.048 0.104 0.000 1.302 266 H CB -0.405 29.410 29.762 0.088 0.000 1.373 266 H HN 0.440 nan 8.280 nan 0.000 0.497 267 E N 0.620 120.378 120.200 -0.736 0.000 2.086 267 E HA 0.072 4.379 4.350 -0.071 0.000 0.190 267 E C 2.539 179.044 176.600 -0.158 0.000 0.975 267 E CA 0.618 56.678 56.400 -0.567 0.000 0.813 267 E CB 0.041 29.360 29.700 -0.636 0.000 0.768 267 E HN 0.545 nan 8.360 nan 0.000 0.457 268 A N 0.378 123.146 122.820 -0.087 0.000 1.902 268 A HA -0.159 4.119 4.320 -0.071 0.000 0.217 268 A C 2.300 179.937 177.584 0.088 0.000 1.181 268 A CA 1.937 53.988 52.037 0.023 0.000 0.623 268 A CB -0.759 18.255 19.000 0.023 0.000 0.818 268 A HN 0.222 nan 8.150 nan 0.000 0.443 269 T N 0.319 114.937 114.554 0.106 0.000 2.812 269 T HA -0.107 4.200 4.350 -0.071 0.000 0.264 269 T C 2.362 177.153 174.700 0.152 0.000 1.042 269 T CA 1.768 63.970 62.100 0.170 0.000 1.140 269 T CB -0.374 68.623 68.868 0.216 0.000 0.870 269 T HN 0.777 nan 8.240 nan 0.000 0.445 270 S N 1.457 117.223 115.700 0.111 0.000 2.383 270 S HA 0.005 4.432 4.470 -0.071 0.000 0.227 270 S C 2.421 177.076 174.600 0.092 0.000 1.026 270 S CA 1.129 59.392 58.200 0.106 0.000 0.981 270 S CB -1.161 62.090 63.200 0.086 0.000 0.818 270 S HN 0.490 nan 8.310 nan 0.000 0.472 271 G N 2.406 111.255 108.800 0.082 0.000 2.476 271 G HA2 -0.195 3.722 3.960 -0.071 0.000 0.218 271 G HA3 -0.195 3.722 3.960 -0.071 0.000 0.218 271 G C 1.384 176.447 174.900 0.272 0.000 1.164 271 G CA 1.197 46.368 45.100 0.119 0.000 0.768 271 G HN 0.502 nan 8.290 nan 0.000 0.560 272 L N 0.472 121.863 121.223 0.279 0.000 2.017 272 L HA 0.069 4.366 4.340 -0.071 0.000 0.208 272 L C 2.686 179.728 176.870 0.287 0.000 1.073 272 L CA 1.505 56.538 54.840 0.322 0.000 0.745 272 L CB -0.697 41.505 42.059 0.238 0.000 0.894 272 L HN 0.226 nan 8.230 nan 0.000 0.432 273 L N -0.933 120.418 121.223 0.213 0.000 2.083 273 L HA -0.206 4.092 4.340 -0.071 0.000 0.209 273 L C 2.470 179.455 176.870 0.190 0.000 1.083 273 L CA 1.410 56.364 54.840 0.191 0.000 0.752 273 L CB -0.548 41.609 42.059 0.163 0.000 0.899 273 L HN 0.282 nan 8.230 nan 0.000 0.433 274 S N -0.676 115.110 115.700 0.144 0.000 2.355 274 S HA -0.105 4.322 4.470 -0.071 0.000 0.222 274 S C 1.759 176.377 174.600 0.029 0.000 1.031 274 S CA 1.157 59.416 58.200 0.098 0.000 0.993 274 S CB -0.340 62.822 63.200 -0.064 0.000 0.859 274 S HN 0.215 nan 8.310 nan 0.000 0.453 275 F N 2.080 122.078 119.950 0.078 0.000 2.134 275 F HA -0.053 4.425 4.527 -0.081 0.000 0.299 275 F C 2.576 178.489 175.800 0.189 0.000 1.097 275 F CA 0.701 58.728 58.000 0.045 0.000 1.264 275 F CB -0.960 38.163 39.000 0.205 0.000 1.001 275 F HN 0.169 nan 8.300 nan 0.000 0.479 276 A N -0.143 122.934 122.820 0.428 0.000 1.883 276 A HA -0.195 4.082 4.320 -0.071 0.000 0.217 276 A C 2.136 179.837 177.584 0.195 0.000 1.186 276 A CA 1.722 53.966 52.037 0.344 0.000 0.624 276 A CB -1.155 18.014 19.000 0.282 0.000 0.822 276 A HN 0.340 nan 8.150 nan 0.000 0.444 277 L N -1.514 119.810 121.223 0.168 0.000 2.083 277 L HA -0.135 4.163 4.340 -0.071 0.000 0.209 277 L C 2.278 179.207 176.870 0.098 0.000 1.083 277 L CA 2.361 57.266 54.840 0.108 0.000 0.752 277 L CB -0.971 41.169 42.059 0.134 0.000 0.899 277 L HN 0.553 nan 8.230 nan 0.000 0.433 278 Y N -0.477 119.694 120.300 -0.215 0.000 2.053 278 Y HA -0.351 4.153 4.550 -0.076 0.000 0.277 278 Y C 2.189 177.826 175.900 -0.438 0.000 1.159 278 Y CA 2.283 59.942 58.100 -0.736 0.000 1.125 278 Y CB -0.732 37.039 38.460 -1.148 0.000 0.969 278 Y HN 0.192 nan 8.280 nan 0.000 0.492 279 F N 0.027 119.761 119.950 -0.360 0.000 2.171 279 F HA -0.216 4.272 4.527 -0.065 0.000 0.300 279 F C 2.286 177.728 175.800 -0.597 0.000 1.090 279 F CA 1.399 58.944 58.000 -0.758 0.000 1.293 279 F CB -0.845 37.275 39.000 -1.467 0.000 1.013 279 F HN 0.103 nan 8.300 nan 0.000 0.486 280 L N -0.201 120.933 121.223 -0.147 0.000 2.017 280 L HA -0.179 4.118 4.340 -0.071 0.000 0.208 280 L C 2.545 179.404 176.870 -0.018 0.000 1.073 280 L CA 1.428 56.269 54.840 0.003 0.000 0.745 280 L CB -0.939 41.158 42.059 0.063 0.000 0.894 280 L HN 0.152 nan 8.230 nan 0.000 0.432 281 V N -3.358 116.517 119.914 -0.065 0.000 2.759 281 V HA -0.124 3.954 4.120 -0.071 0.000 0.256 281 V C 2.120 178.159 176.094 -0.093 0.000 1.080 281 V CA 1.231 63.521 62.300 -0.017 0.000 1.101 281 V CB -0.615 31.250 31.823 0.070 0.000 0.698 281 V HN 0.313 nan 8.190 nan 0.000 0.477 282 K N 1.131 121.384 120.400 -0.245 0.000 2.426 282 K HA 0.199 4.476 4.320 -0.071 0.000 0.193 282 K C 0.284 176.833 176.600 -0.086 0.000 1.028 282 K CA 0.270 56.414 56.287 -0.238 0.000 1.047 282 K CB -0.173 32.042 32.500 -0.475 0.000 0.821 282 K HN 0.595 nan 8.250 nan 0.000 0.513 283 N N 1.071 119.754 118.700 -0.028 0.000 2.752 283 N HA 0.138 4.836 4.740 -0.071 0.000 0.260 283 N C -2.441 173.119 175.510 0.083 0.000 1.562 283 N CA -1.077 52.011 53.050 0.064 0.000 0.788 283 N CB 1.755 40.359 38.487 0.196 0.000 1.192 283 N HN -0.188 nan 8.380 nan 0.000 0.503 284 P HA -0.155 nan 4.420 nan 0.000 0.217 284 P C 0.974 178.352 177.300 0.129 0.000 1.148 284 P CA 1.455 64.581 63.100 0.043 0.000 0.828 284 P CB 0.226 31.906 31.700 -0.033 0.000 0.783 285 H N -1.612 117.527 119.070 0.115 0.000 2.389 285 H HA -0.061 4.454 4.556 -0.069 0.000 0.299 285 H C 1.781 177.194 175.328 0.142 0.000 1.081 285 H CA 0.616 56.728 56.048 0.107 0.000 1.345 285 H CB -0.220 29.596 29.762 0.091 0.000 1.393 285 H HN -0.078 nan 8.280 nan 0.000 0.520 286 V N 0.881 120.995 119.914 0.332 0.000 2.379 286 V HA -0.215 3.862 4.120 -0.071 0.000 0.245 286 V C 2.422 178.737 176.094 0.369 0.000 1.044 286 V CA 1.340 63.876 62.300 0.393 0.000 1.036 286 V CB -0.474 31.632 31.823 0.472 0.000 0.664 286 V HN 0.348 nan 8.190 nan 0.000 0.453 287 L N -0.121 121.270 121.223 0.281 0.000 2.042 287 L HA -0.280 4.017 4.340 -0.071 0.000 0.210 287 L C 2.689 179.696 176.870 0.229 0.000 1.076 287 L CA 2.225 57.213 54.840 0.246 0.000 0.749 287 L CB -0.297 41.882 42.059 0.200 0.000 0.893 287 L HN 0.427 nan 8.230 nan 0.000 0.432 288 Q N -0.112 119.807 119.800 0.199 0.000 2.079 288 Q HA -0.294 4.003 4.340 -0.071 0.000 0.200 288 Q C 2.267 178.333 176.000 0.109 0.000 0.974 288 Q CA 1.887 57.781 55.803 0.151 0.000 0.840 288 Q CB -0.067 28.759 28.738 0.146 0.000 0.898 288 Q HN 0.452 nan 8.270 nan 0.000 0.430 289 K N -0.250 120.202 120.400 0.086 0.000 2.057 289 K HA -0.132 4.145 4.320 -0.071 0.000 0.207 289 K C 1.951 178.553 176.600 0.003 0.000 1.049 289 K CA 1.168 57.411 56.287 -0.074 0.000 0.931 289 K CB -0.199 32.117 32.500 -0.306 0.000 0.714 289 K HN 0.274 nan 8.250 nan 0.000 0.440 290 A N 0.930 123.901 122.820 0.251 0.000 1.898 290 A HA -0.078 4.200 4.320 -0.071 0.000 0.216 290 A C 2.305 180.017 177.584 0.214 0.000 1.181 290 A CA 1.776 54.033 52.037 0.367 0.000 0.620 290 A CB -0.769 18.469 19.000 0.396 0.000 0.819 290 A HN 0.467 nan 8.150 nan 0.000 0.442 291 A N -0.150 122.780 122.820 0.183 0.000 1.933 291 A HA -0.159 4.119 4.320 -0.071 0.000 0.218 291 A C 1.888 179.524 177.584 0.088 0.000 1.175 291 A CA 1.625 53.750 52.037 0.145 0.000 0.628 291 A CB -0.514 18.581 19.000 0.158 0.000 0.814 291 A HN 0.637 nan 8.150 nan 0.000 0.444 292 E N -0.599 119.640 120.200 0.064 0.000 2.110 292 E HA -0.221 4.086 4.350 -0.071 0.000 0.193 292 E C 2.045 178.659 176.600 0.025 0.000 0.988 292 E CA 1.241 57.657 56.400 0.028 0.000 0.804 292 E CB -0.123 29.578 29.700 0.002 0.000 0.745 292 E HN 0.831 nan 8.360 nan 0.000 0.458 293 E N 0.734 120.959 120.200 0.041 0.000 2.051 293 E HA -0.206 4.102 4.350 -0.071 0.000 0.192 293 E C 2.094 178.726 176.600 0.053 0.000 0.991 293 E CA 1.004 57.434 56.400 0.050 0.000 0.799 293 E CB -0.084 29.675 29.700 0.098 0.000 0.748 293 E HN 0.211 nan 8.360 nan 0.000 0.449 294 A N 1.296 124.159 122.820 0.072 0.000 1.908 294 A HA -0.167 4.111 4.320 -0.071 0.000 0.218 294 A C 2.412 180.005 177.584 0.015 0.000 1.181 294 A CA 2.075 54.145 52.037 0.055 0.000 0.627 294 A CB -0.882 18.168 19.000 0.082 0.000 0.818 294 A HN 0.442 nan 8.150 nan 0.000 0.445 295 A N -0.385 122.439 122.820 0.007 0.000 1.902 295 A HA -0.161 4.116 4.320 -0.071 0.000 0.217 295 A C 2.260 179.836 177.584 -0.015 0.000 1.181 295 A CA 1.790 53.814 52.037 -0.021 0.000 0.623 295 A CB -0.490 18.499 19.000 -0.018 0.000 0.818 295 A HN 0.587 nan 8.150 nan 0.000 0.443 296 R N -0.596 119.903 120.500 -0.001 0.000 2.075 296 R HA -0.070 4.227 4.340 -0.071 0.000 0.232 296 R C 1.756 178.057 176.300 0.001 0.000 1.126 296 R CA 1.871 57.971 56.100 -0.001 0.000 0.963 296 R CB -0.257 30.044 30.300 0.003 0.000 0.858 296 R HN 0.299 nan 8.270 nan 0.000 0.435 297 V N 0.909 120.828 119.914 0.008 0.000 2.500 297 V HA -0.012 4.065 4.120 -0.071 0.000 0.243 297 V C 1.262 177.360 176.094 0.007 0.000 1.039 297 V CA 0.832 63.137 62.300 0.009 0.000 1.053 297 V CB 0.020 31.853 31.823 0.017 0.000 0.695 297 V HN 0.227 nan 8.190 nan 0.000 0.463 298 L N 2.036 123.262 121.223 0.004 0.000 2.466 298 L HA 0.146 4.444 4.340 -0.071 0.000 0.248 298 L C 1.266 178.134 176.870 -0.004 0.000 1.240 298 L CA -0.159 54.686 54.840 0.008 0.000 1.180 298 L CB 0.551 42.616 42.059 0.011 0.000 1.413 298 L HN 0.276 nan 8.230 nan 0.000 0.406 299 V N -3.770 116.145 119.914 0.002 0.000 3.306 299 V HA 0.097 4.174 4.120 -0.071 0.000 0.264 299 V C 0.581 176.678 176.094 0.006 0.000 1.149 299 V CA 0.494 62.792 62.300 -0.003 0.000 1.143 299 V CB -0.410 31.413 31.823 -0.000 0.000 0.767 299 V HN 0.409 nan 8.190 nan 0.000 0.476 300 D N 1.317 121.730 120.400 0.021 0.000 2.228 300 D HA 0.389 4.986 4.640 -0.071 0.000 0.247 300 D C -1.825 174.504 176.300 0.048 0.000 0.995 300 D CA -1.776 52.243 54.000 0.031 0.000 0.903 300 D CB 1.880 42.703 40.800 0.037 0.000 1.205 300 D HN 0.050 nan 8.370 nan 0.000 0.459 301 P HA -0.067 nan 4.420 nan 0.000 0.222 301 P C 0.273 177.615 177.300 0.070 0.000 1.147 301 P CA 0.680 63.819 63.100 0.066 0.000 0.790 301 P CB 0.469 32.193 31.700 0.039 0.000 0.780 302 V N 1.551 121.503 119.914 0.063 0.000 2.407 302 V HA 0.310 4.387 4.120 -0.071 0.000 0.291 302 V C -2.424 173.733 176.094 0.105 0.000 1.018 302 V CA -2.102 60.241 62.300 0.071 0.000 0.842 302 V CB 1.579 33.437 31.823 0.059 0.000 0.996 302 V HN -0.122 nan 8.190 nan 0.000 0.426 303 P HA 0.187 nan 4.420 nan 0.000 0.268 303 P C -0.111 177.354 177.300 0.274 0.000 1.205 303 P CA 0.128 63.323 63.100 0.157 0.000 0.771 303 P CB 0.553 32.342 31.700 0.149 0.000 0.858 304 S N 2.289 118.073 115.700 0.141 0.000 2.652 304 S HA 0.167 4.594 4.470 -0.071 0.000 0.270 304 S C 0.932 175.386 174.600 -0.243 0.000 1.243 304 S CA -0.389 57.824 58.200 0.021 0.000 0.999 304 S CB 0.264 63.468 63.200 0.007 0.000 0.973 304 S HN 0.493 nan 8.310 nan 0.000 0.544 305 Y N 1.953 121.795 120.300 -0.764 0.000 2.114 305 Y HA -0.156 4.352 4.550 -0.071 0.000 0.282 305 Y C 2.118 177.937 175.900 -0.136 0.000 1.165 305 Y CA 2.075 59.834 58.100 -0.568 0.000 1.148 305 Y CB -0.231 37.968 38.460 -0.436 0.000 0.972 305 Y HN 0.625 nan 8.280 nan 0.000 0.504 306 K N 0.254 120.626 120.400 -0.048 0.000 2.097 306 K HA -0.196 4.081 4.320 -0.071 0.000 0.206 306 K C 2.035 178.574 176.600 -0.102 0.000 1.049 306 K CA 1.726 57.976 56.287 -0.062 0.000 0.933 306 K CB -0.352 32.172 32.500 0.040 0.000 0.717 306 K HN 0.575 nan 8.250 nan 0.000 0.442 307 Q N 0.433 120.192 119.800 -0.068 0.000 2.050 307 Q HA -0.113 4.184 4.340 -0.071 0.000 0.202 307 Q C 2.191 178.152 176.000 -0.064 0.000 0.980 307 Q CA 1.290 57.069 55.803 -0.041 0.000 0.840 307 Q CB -0.164 28.573 28.738 -0.002 0.000 0.898 307 Q HN 0.026 nan 8.270 nan 0.000 0.424 308 V N 1.453 121.306 119.914 -0.102 0.000 2.332 308 V HA -0.269 3.808 4.120 -0.071 0.000 0.248 308 V C 2.001 178.007 176.094 -0.145 0.000 1.055 308 V CA 1.592 63.812 62.300 -0.134 0.000 1.038 308 V CB -0.476 31.203 31.823 -0.239 0.000 0.651 308 V HN 0.279 nan 8.190 nan 0.000 0.450 309 K N -0.200 120.072 120.400 -0.213 0.000 2.280 309 K HA -0.113 4.165 4.320 -0.071 0.000 0.202 309 K C 1.915 178.477 176.600 -0.064 0.000 1.047 309 K CA 0.837 57.031 56.287 -0.154 0.000 0.942 309 K CB -0.263 32.109 32.500 -0.213 0.000 0.739 309 K HN 0.445 nan 8.250 nan 0.000 0.457 310 Q N 0.089 119.860 119.800 -0.049 0.000 2.403 310 Q HA 0.136 4.433 4.340 -0.071 0.000 0.203 310 Q C 0.619 176.626 176.000 0.012 0.000 0.932 310 Q CA 0.160 55.957 55.803 -0.010 0.000 0.945 310 Q CB 0.222 28.956 28.738 -0.006 0.000 1.045 310 Q HN 0.279 nan 8.270 nan 0.000 0.511 311 L N 1.660 122.887 121.223 0.007 0.000 2.437 311 L HA 0.055 4.352 4.340 -0.071 0.000 0.243 311 L C 1.291 178.194 176.870 0.055 0.000 1.346 311 L CA -0.229 54.633 54.840 0.037 0.000 1.233 311 L CB 0.046 42.118 42.059 0.023 0.000 1.436 311 L HN -0.186 nan 8.230 nan 0.000 0.416 312 K N 0.241 120.685 120.400 0.074 0.000 2.057 312 K HA -0.192 4.085 4.320 -0.071 0.000 0.206 312 K C 1.729 178.399 176.600 0.115 0.000 1.050 312 K CA 1.490 57.826 56.287 0.083 0.000 0.935 312 K CB -0.237 32.316 32.500 0.087 0.000 0.715 312 K HN 0.390 nan 8.250 nan 0.000 0.439 313 Y N 1.727 122.047 120.300 0.033 0.000 2.314 313 Y HA -0.128 4.380 4.550 -0.071 0.000 0.293 313 Y C 2.072 178.004 175.900 0.053 0.000 1.129 313 Y CA 0.528 58.653 58.100 0.042 0.000 1.201 313 Y CB -0.061 38.427 38.460 0.047 0.000 0.999 313 Y HN -0.258 nan 8.280 nan 0.000 0.541 314 V N -0.128 119.848 119.914 0.102 0.000 2.332 314 V HA -0.304 3.773 4.120 -0.071 0.000 0.248 314 V C 2.611 178.690 176.094 -0.025 0.000 1.055 314 V CA 1.989 64.313 62.300 0.039 0.000 1.038 314 V CB -1.552 30.320 31.823 0.082 0.000 0.651 314 V HN 0.601 nan 8.190 nan 0.000 0.450 315 G N -0.649 108.141 108.800 -0.017 0.000 2.440 315 G HA2 -0.303 3.615 3.960 -0.071 0.000 0.218 315 G HA3 -0.303 3.615 3.960 -0.071 0.000 0.218 315 G C 1.620 176.448 174.900 -0.119 0.000 1.154 315 G CA 1.285 46.365 45.100 -0.033 0.000 0.767 315 G HN 0.455 nan 8.290 nan 0.000 0.552 316 M N -0.146 119.350 119.600 -0.173 0.000 2.132 316 M HA -0.030 4.407 4.480 -0.071 0.000 0.263 316 M C 2.680 178.763 176.300 -0.362 0.000 1.065 316 M CA 0.756 55.895 55.300 -0.268 0.000 1.122 316 M CB -0.299 32.162 32.600 -0.231 0.000 1.365 316 M HN 0.098 nan 8.290 nan 0.000 0.411 317 V N 0.924 120.626 119.914 -0.353 0.000 2.287 317 V HA -0.279 3.798 4.120 -0.071 0.000 0.248 317 V C 2.278 178.379 176.094 0.011 0.000 1.053 317 V CA 1.813 64.024 62.300 -0.148 0.000 1.027 317 V CB -0.623 31.191 31.823 -0.015 0.000 0.646 317 V HN 0.458 nan 8.190 nan 0.000 0.447 318 L N -0.259 120.959 121.223 -0.009 0.000 2.046 318 L HA -0.195 4.102 4.340 -0.071 0.000 0.208 318 L C 2.222 179.078 176.870 -0.024 0.000 1.077 318 L CA 2.070 56.944 54.840 0.057 0.000 0.747 318 L CB -0.786 41.322 42.059 0.082 0.000 0.896 318 L HN 0.415 nan 8.230 nan 0.000 0.432 319 N N -0.515 118.034 118.700 -0.250 0.000 2.166 319 N HA -0.226 4.471 4.740 -0.071 0.000 0.186 319 N C 1.792 176.927 175.510 -0.625 0.000 1.019 319 N CA 0.853 53.592 53.050 -0.518 0.000 0.856 319 N CB 0.048 37.727 38.487 -1.346 0.000 0.993 319 N HN 0.238 nan 8.380 nan 0.000 0.426 320 E N 1.174 121.048 120.200 -0.543 0.000 2.152 320 E HA 0.008 4.315 4.350 -0.071 0.000 0.192 320 E C 1.788 178.338 176.600 -0.084 0.000 0.983 320 E CA 0.951 57.165 56.400 -0.309 0.000 0.818 320 E CB -0.156 29.207 29.700 -0.561 0.000 0.758 320 E HN 0.325 nan 8.360 nan 0.000 0.467 321 A N 0.624 123.549 122.820 0.174 0.000 1.908 321 A HA -0.145 4.132 4.320 -0.071 0.000 0.218 321 A C 2.240 179.929 177.584 0.175 0.000 1.181 321 A CA 1.474 53.706 52.037 0.326 0.000 0.627 321 A CB -0.780 18.511 19.000 0.485 0.000 0.818 321 A HN 0.355 nan 8.150 nan 0.000 0.445 322 L N -1.164 120.129 121.223 0.116 0.000 2.201 322 L HA -0.151 4.147 4.340 -0.071 0.000 0.212 322 L C 2.736 179.674 176.870 0.115 0.000 1.105 322 L CA 1.408 56.294 54.840 0.077 0.000 0.775 322 L CB -0.441 41.638 42.059 0.033 0.000 0.913 322 L HN 0.476 nan 8.230 nan 0.000 0.440 323 R N 0.688 121.246 120.500 0.096 0.000 2.061 323 R HA -0.146 4.151 4.340 -0.071 0.000 0.230 323 R C 2.341 178.566 176.300 -0.125 0.000 1.140 323 R CA 1.437 57.486 56.100 -0.086 0.000 0.940 323 R CB -0.204 29.900 30.300 -0.326 0.000 0.839 323 R HN 0.254 nan 8.270 nan 0.000 0.429 324 L N -1.171 119.900 121.223 -0.253 0.000 2.027 324 L HA -0.100 4.198 4.340 -0.071 0.000 0.206 324 L C 0.535 176.900 176.870 -0.842 0.000 1.074 324 L CA 1.149 55.678 54.840 -0.519 0.000 0.745 324 L CB -0.091 41.721 42.059 -0.412 0.000 0.898 324 L HN 0.273 nan 8.230 nan 0.000 0.433 325 W N 0.128 121.337 121.300 -0.152 0.000 2.291 325 W HA 0.282 4.904 4.660 -0.064 0.000 0.288 325 W C -2.244 174.092 176.519 -0.306 0.000 0.976 325 W CA -1.836 55.264 57.345 -0.408 0.000 1.744 325 W CB 0.529 29.282 29.460 -1.178 0.000 1.815 325 W HN -0.190 nan 8.180 nan 0.000 0.396 326 P HA -0.006 nan 4.420 nan 0.000 0.266 326 P C 0.989 178.298 177.300 0.015 0.000 1.215 326 P CA 0.671 63.758 63.100 -0.021 0.000 0.763 326 P CB 1.245 32.903 31.700 -0.070 0.000 0.806 327 T N 0.032 114.601 114.554 0.024 0.000 3.113 327 T HA 0.172 4.480 4.350 -0.071 0.000 0.256 327 T C 0.974 175.719 174.700 0.076 0.000 1.131 327 T CA 0.202 62.368 62.100 0.109 0.000 1.074 327 T CB 0.015 68.987 68.868 0.173 0.000 0.944 327 T HN 0.448 nan 8.240 nan 0.000 0.516 328 A N 2.949 125.785 122.820 0.028 0.000 2.786 328 A HA 0.600 4.877 4.320 -0.071 0.000 0.346 328 A C -1.514 176.113 177.584 0.071 0.000 1.265 328 A CA -1.502 50.572 52.037 0.063 0.000 0.858 328 A CB 0.926 19.962 19.000 0.061 0.000 1.118 328 A HN 0.182 nan 8.150 nan 0.000 0.482 329 P HA 0.144 nan 4.420 nan 0.000 0.236 329 P C 0.361 177.686 177.300 0.041 0.000 1.177 329 P CA 1.115 64.245 63.100 0.050 0.000 0.773 329 P CB 0.403 32.153 31.700 0.082 0.000 0.878 330 A N -0.096 122.772 122.820 0.081 0.000 2.486 330 A HA 0.682 4.959 4.320 -0.071 0.000 0.300 330 A C -1.115 176.538 177.584 0.115 0.000 1.048 330 A CA -0.625 51.424 52.037 0.020 0.000 0.696 330 A CB 1.014 20.014 19.000 0.000 0.000 1.278 330 A HN 0.070 nan 8.150 nan 0.000 0.405 331 F N -0.127 119.767 119.950 -0.093 0.000 2.613 331 F HA 0.880 5.364 4.527 -0.072 0.000 0.314 331 F C -0.146 175.561 175.800 -0.155 0.000 1.075 331 F CA -1.036 56.901 58.000 -0.105 0.000 0.945 331 F CB 1.599 40.554 39.000 -0.076 0.000 1.310 331 F HN 0.495 nan 8.300 nan 0.000 0.467 332 S N 1.780 117.486 115.700 0.010 0.000 2.501 332 S HA 0.870 5.297 4.470 -0.071 0.000 0.301 332 S C -1.157 173.434 174.600 -0.014 0.000 1.096 332 S CA -0.514 57.618 58.200 -0.114 0.000 1.063 332 S CB 0.812 63.942 63.200 -0.116 0.000 1.042 332 S HN 0.695 nan 8.310 nan 0.000 0.494 333 L N 3.718 124.905 121.223 -0.060 0.000 2.350 333 L HA 0.681 4.978 4.340 -0.071 0.000 0.260 333 L C -1.246 175.695 176.870 0.118 0.000 1.015 333 L CA -1.181 53.664 54.840 0.009 0.000 0.821 333 L CB 1.956 43.960 42.059 -0.092 0.000 1.370 333 L HN 0.823 nan 8.230 nan 0.000 0.416 334 Y N -0.161 120.229 120.300 0.149 0.000 2.536 334 Y HA 0.858 5.365 4.550 -0.072 0.000 0.347 334 Y C -0.285 175.771 175.900 0.259 0.000 1.000 334 Y CA -1.465 56.734 58.100 0.166 0.000 1.051 334 Y CB 1.392 39.924 38.460 0.120 0.000 1.259 334 Y HN 0.569 nan 8.280 nan 0.000 0.468 335 A N 3.485 126.494 122.820 0.315 0.000 2.454 335 A HA 0.259 4.536 4.320 -0.071 0.000 0.260 335 A C 0.636 178.222 177.584 0.002 0.000 1.106 335 A CA -0.536 51.508 52.037 0.011 0.000 0.780 335 A CB 0.206 19.238 19.000 0.053 0.000 1.044 335 A HN 0.993 nan 8.150 nan 0.000 0.498 336 K N 0.833 121.086 120.400 -0.245 0.000 2.097 336 K HA -0.026 4.251 4.320 -0.071 0.000 0.205 336 K C 0.168 176.738 176.600 -0.051 0.000 1.050 336 K CA 1.122 57.369 56.287 -0.067 0.000 0.938 336 K CB 0.100 32.510 32.500 -0.149 0.000 0.718 336 K HN 0.753 nan 8.250 nan 0.000 0.442 337 E N 0.363 120.483 120.200 -0.133 0.000 2.429 337 E HA 0.150 4.457 4.350 -0.071 0.000 0.276 337 E C -1.404 175.133 176.600 -0.104 0.000 0.953 337 E CA -0.746 55.596 56.400 -0.096 0.000 0.787 337 E CB 1.223 30.864 29.700 -0.097 0.000 1.307 337 E HN -0.050 nan 8.360 nan 0.000 0.458 338 D N 1.042 121.406 120.400 -0.059 0.000 2.571 338 D HA 0.188 4.786 4.640 -0.071 0.000 0.231 338 D C -0.022 176.244 176.300 -0.057 0.000 1.133 338 D CA 1.177 55.153 54.000 -0.039 0.000 0.862 338 D CB 0.553 41.339 40.800 -0.023 0.000 1.179 338 D HN 0.249 nan 8.370 nan 0.000 0.474 339 T N 0.028 114.564 114.554 -0.031 0.000 2.775 339 T HA 0.374 4.681 4.350 -0.071 0.000 0.320 339 T C -1.692 173.036 174.700 0.046 0.000 1.597 339 T CA -0.697 61.389 62.100 -0.023 0.000 1.022 339 T CB 0.915 69.717 68.868 -0.110 0.000 1.485 339 T HN -0.012 nan 8.240 nan 0.000 0.494 340 V N 3.568 123.518 119.914 0.060 0.000 2.384 340 V HA 0.595 4.672 4.120 -0.071 0.000 0.287 340 V C -0.207 175.967 176.094 0.133 0.000 1.020 340 V CA -0.796 61.556 62.300 0.086 0.000 0.850 340 V CB 1.270 33.119 31.823 0.043 0.000 0.987 340 V HN 0.784 nan 8.190 nan 0.000 0.436 341 L N 4.953 126.291 121.223 0.191 0.000 2.290 341 L HA 0.716 5.014 4.340 -0.071 0.000 0.284 341 L C 1.082 178.075 176.870 0.205 0.000 1.078 341 L CA 1.353 56.320 54.840 0.212 0.000 0.815 341 L CB 0.733 42.915 42.059 0.206 0.000 1.162 341 L HN 0.956 nan 8.230 nan 0.000 0.435 342 G N 3.255 112.140 108.800 0.141 0.000 2.179 342 G HA2 -0.160 3.757 3.960 -0.071 0.000 0.257 342 G HA3 -0.160 3.757 3.960 -0.071 0.000 0.257 342 G C 1.011 175.938 174.900 0.046 0.000 1.010 342 G CA 0.494 45.662 45.100 0.114 0.000 0.736 342 G HN 1.925 nan 8.290 nan 0.000 0.513 343 G N -1.080 107.736 108.800 0.026 0.000 2.180 343 G HA2 -0.297 3.620 3.960 -0.071 0.000 0.263 343 G HA3 -0.297 3.620 3.960 -0.071 0.000 0.263 343 G C 0.664 175.505 174.900 -0.098 0.000 0.989 343 G CA 1.630 46.717 45.100 -0.022 0.000 0.692 343 G HN 1.011 nan 8.290 nan 0.000 0.526 344 E N -2.210 117.877 120.200 -0.187 0.000 2.576 344 E HA 0.208 4.515 4.350 -0.071 0.000 0.214 344 E C -0.429 175.797 176.600 -0.623 0.000 0.859 344 E CA -0.092 56.015 56.400 -0.489 0.000 1.399 344 E CB 0.760 29.963 29.700 -0.829 0.000 1.374 344 E HN 0.515 nan 8.360 nan 0.000 0.718 345 Y N 1.686 122.001 120.300 0.026 0.000 2.555 345 Y HA 0.347 4.855 4.550 -0.070 0.000 0.326 345 Y C -2.565 173.357 175.900 0.037 0.000 0.984 345 Y CA -2.866 55.251 58.100 0.029 0.000 1.298 345 Y CB 1.077 39.551 38.460 0.023 0.000 1.094 345 Y HN -0.117 nan 8.280 nan 0.000 0.500 346 P HA 0.155 nan 4.420 nan 0.000 0.271 346 P C -0.633 176.734 177.300 0.111 0.000 1.220 346 P CA 0.237 63.394 63.100 0.095 0.000 0.768 346 P CB 0.893 32.626 31.700 0.055 0.000 0.848 347 L N 2.336 123.620 121.223 0.103 0.000 2.341 347 L HA 0.479 4.776 4.340 -0.071 0.000 0.267 347 L C 0.605 177.512 176.870 0.062 0.000 1.009 347 L CA -0.861 54.039 54.840 0.100 0.000 0.819 347 L CB 1.946 44.099 42.059 0.156 0.000 1.323 347 L HN 0.267 nan 8.230 nan 0.000 0.425 348 E N 1.226 121.458 120.200 0.053 0.000 2.222 348 E HA 0.224 4.531 4.350 -0.071 0.000 0.272 348 E C -0.741 175.879 176.600 0.034 0.000 0.982 348 E CA -0.998 55.420 56.400 0.030 0.000 0.842 348 E CB 1.762 31.475 29.700 0.022 0.000 1.144 348 E HN 0.294 nan 8.360 nan 0.000 0.397 349 K N 0.789 121.196 120.400 0.011 0.000 2.511 349 K HA -0.169 4.109 4.320 -0.071 0.000 0.277 349 K C 0.693 177.317 176.600 0.040 0.000 1.025 349 K CA 1.439 57.736 56.287 0.017 0.000 1.112 349 K CB -0.152 32.340 32.500 -0.013 0.000 0.859 349 K HN 0.839 nan 8.250 nan 0.000 0.485 350 G N 3.438 112.307 108.800 0.116 0.000 2.225 350 G HA2 -0.219 3.698 3.960 -0.071 0.000 0.254 350 G HA3 -0.219 3.698 3.960 -0.071 0.000 0.254 350 G C -0.212 174.762 174.900 0.124 0.000 0.988 350 G CA 0.250 45.407 45.100 0.094 0.000 0.625 350 G HN 0.727 nan 8.290 nan 0.000 0.527 351 D N 1.707 122.182 120.400 0.124 0.000 2.414 351 D HA 0.420 5.017 4.640 -0.071 0.000 0.242 351 D C 0.752 177.133 176.300 0.135 0.000 1.129 351 D CA 0.428 54.489 54.000 0.103 0.000 0.885 351 D CB 0.594 41.450 40.800 0.092 0.000 1.198 351 D HN 0.565 nan 8.370 nan 0.000 0.437 352 E N 1.047 121.288 120.200 0.068 0.000 2.231 352 E HA 0.486 4.793 4.350 -0.071 0.000 0.277 352 E C -0.375 176.172 176.600 -0.089 0.000 0.999 352 E CA -0.615 55.799 56.400 0.025 0.000 0.827 352 E CB 1.474 31.168 29.700 -0.009 0.000 1.101 352 E HN 0.245 nan 8.360 nan 0.000 0.393 353 L N 2.348 123.472 121.223 -0.164 0.000 2.354 353 L HA 0.559 4.856 4.340 -0.071 0.000 0.269 353 L C -0.631 175.980 176.870 -0.433 0.000 1.005 353 L CA -1.084 53.560 54.840 -0.328 0.000 0.819 353 L CB 1.612 43.431 42.059 -0.400 0.000 1.311 353 L HN 0.421 nan 8.230 nan 0.000 0.423 354 M N 2.349 121.578 119.600 -0.619 0.000 2.243 354 M HA 0.442 4.879 4.480 -0.071 0.000 0.324 354 M C -1.203 174.715 176.300 -0.637 0.000 1.031 354 M CA -0.381 54.495 55.300 -0.705 0.000 0.949 354 M CB 1.744 33.670 32.600 -1.124 0.000 1.615 354 M HN 0.209 nan 8.290 nan 0.000 0.430 355 V N 6.118 125.596 119.914 -0.727 0.000 2.408 355 V HA 0.258 4.335 4.120 -0.071 0.000 0.267 355 V C -0.446 175.369 176.094 -0.465 0.000 1.047 355 V CA -0.651 61.225 62.300 -0.707 0.000 0.937 355 V CB 0.889 31.975 31.823 -1.228 0.000 0.999 355 V HN 0.727 nan 8.190 nan 0.000 0.472 356 L N 7.040 128.109 121.223 -0.256 0.000 2.352 356 L HA 0.420 4.717 4.340 -0.071 0.000 0.272 356 L C 0.994 177.768 176.870 -0.160 0.000 1.109 356 L CA 0.584 55.352 54.840 -0.120 0.000 0.952 356 L CB 0.095 42.155 42.059 0.001 0.000 1.314 356 L HN 0.590 nan 8.230 nan 0.000 0.427 357 I N 4.348 124.799 120.570 -0.199 0.000 2.208 357 I HA -0.167 3.960 4.170 -0.071 0.000 0.245 357 I C -0.568 175.282 176.117 -0.445 0.000 1.097 357 I CA 1.017 62.113 61.300 -0.340 0.000 1.363 357 I CB -1.227 36.584 38.000 -0.316 0.000 1.051 357 I HN 0.495 nan 8.210 nan 0.000 0.413 358 P HA -0.159 nan 4.420 nan 0.000 0.219 358 P C 1.561 178.741 177.300 -0.199 0.000 1.146 358 P CA 1.205 64.145 63.100 -0.267 0.000 0.808 358 P CB -0.022 31.553 31.700 -0.209 0.000 0.779 359 Q N -1.096 118.629 119.800 -0.124 0.000 2.163 359 Q HA -0.028 4.269 4.340 -0.071 0.000 0.198 359 Q C 2.090 178.086 176.000 -0.006 0.000 0.954 359 Q CA 0.735 56.508 55.803 -0.051 0.000 0.851 359 Q CB -1.189 27.546 28.738 -0.006 0.000 0.928 359 Q HN 0.228 nan 8.270 nan 0.000 0.459 360 L N 0.916 122.122 121.223 -0.029 0.000 2.012 360 L HA -0.185 4.112 4.340 -0.071 0.000 0.210 360 L C 1.786 178.824 176.870 0.280 0.000 1.073 360 L CA 1.945 56.837 54.840 0.087 0.000 0.748 360 L CB -0.669 41.406 42.059 0.027 0.000 0.891 360 L HN 0.205 nan 8.230 nan 0.000 0.431 361 H N -0.347 118.755 119.070 0.053 0.000 2.563 361 H HA 0.129 4.641 4.556 -0.073 0.000 0.272 361 H C 1.391 176.531 175.328 -0.313 0.000 1.005 361 H CA 0.572 56.566 56.048 -0.091 0.000 1.171 361 H CB -0.126 29.519 29.762 -0.196 0.000 1.351 361 H HN 0.391 nan 8.280 nan 0.000 0.602 362 R N 0.183 120.696 120.500 0.023 0.000 2.546 362 R HA 0.044 4.342 4.340 -0.071 0.000 0.320 362 R C -0.193 176.192 176.300 0.141 0.000 1.021 362 R CA -0.190 55.906 56.100 -0.006 0.000 1.088 362 R CB 0.746 31.010 30.300 -0.059 0.000 1.278 362 R HN 0.033 nan 8.270 nan 0.000 0.557 363 D N 1.708 122.285 120.400 0.296 0.000 2.342 363 D HA -0.014 4.584 4.640 -0.071 0.000 0.260 363 D C 0.538 176.996 176.300 0.264 0.000 1.278 363 D CA 0.416 54.568 54.000 0.254 0.000 0.910 363 D CB 0.841 41.788 40.800 0.245 0.000 1.079 363 D HN 0.030 nan 8.370 nan 0.000 0.496 364 K N 1.414 121.907 120.400 0.155 0.000 2.280 364 K HA -0.118 4.159 4.320 -0.071 0.000 0.202 364 K C 1.843 178.489 176.600 0.076 0.000 1.047 364 K CA 1.319 57.679 56.287 0.122 0.000 0.942 364 K CB -0.023 32.523 32.500 0.076 0.000 0.739 364 K HN 0.519 nan 8.250 nan 0.000 0.457 365 T N -0.792 113.793 114.554 0.052 0.000 3.007 365 T HA -0.021 4.286 4.350 -0.071 0.000 0.270 365 T C 1.737 176.404 174.700 -0.055 0.000 1.107 365 T CA 0.575 62.677 62.100 0.003 0.000 1.118 365 T CB 0.015 68.886 68.868 0.005 0.000 0.889 365 T HN -0.031 nan 8.240 nan 0.000 0.506 366 I N -1.283 119.234 120.570 -0.089 0.000 2.729 366 I HA 0.243 4.370 4.170 -0.071 0.000 0.256 366 I C 1.581 177.445 176.117 -0.422 0.000 1.115 366 I CA 0.475 61.575 61.300 -0.334 0.000 1.446 366 I CB -0.773 36.896 38.000 -0.551 0.000 1.176 366 I HN 0.331 nan 8.210 nan 0.000 0.446 367 W N 1.676 122.942 121.300 -0.056 0.000 3.114 367 W HA 0.445 5.065 4.660 -0.066 0.000 0.279 367 W C 1.267 177.737 176.519 -0.081 0.000 1.277 367 W CA 0.857 58.146 57.345 -0.094 0.000 1.630 367 W CB 0.054 29.457 29.460 -0.095 0.000 1.087 367 W HN 0.239 nan 8.180 nan 0.000 0.637 368 G N 0.855 109.720 108.800 0.108 0.000 2.710 368 G HA2 -0.258 3.659 3.960 -0.071 0.000 0.668 368 G HA3 -0.258 3.659 3.960 -0.071 0.000 0.668 368 G C 0.067 175.011 174.900 0.074 0.000 1.320 368 G CA -0.199 44.937 45.100 0.060 0.000 0.860 368 G HN 0.006 nan 8.290 nan 0.000 0.538 369 D N 0.355 120.782 120.400 0.046 0.000 2.224 369 D HA -0.007 4.591 4.640 -0.071 0.000 0.205 369 D C 1.763 178.086 176.300 0.039 0.000 0.965 369 D CA 1.441 55.466 54.000 0.042 0.000 0.852 369 D CB -0.127 40.690 40.800 0.030 0.000 0.947 369 D HN 0.629 nan 8.370 nan 0.000 0.494 370 D N 1.066 121.487 120.400 0.035 0.000 2.841 370 D HA -0.073 4.524 4.640 -0.071 0.000 0.244 370 D C 1.708 178.012 176.300 0.007 0.000 1.228 370 D CA -0.042 53.973 54.000 0.024 0.000 0.872 370 D CB -0.463 40.350 40.800 0.021 0.000 1.082 370 D HN 0.131 nan 8.370 nan 0.000 0.457 371 V N -2.255 117.662 119.914 0.005 0.000 2.626 371 V HA -0.142 3.936 4.120 -0.071 0.000 0.252 371 V C 1.731 177.770 176.094 -0.092 0.000 1.067 371 V CA 1.004 63.273 62.300 -0.052 0.000 1.081 371 V CB -0.398 31.401 31.823 -0.041 0.000 0.686 371 V HN 0.037 nan 8.190 nan 0.000 0.468 372 E N 0.482 120.662 120.200 -0.034 0.000 2.418 372 E HA 0.030 4.338 4.350 -0.071 0.000 0.197 372 E C 0.562 177.180 176.600 0.031 0.000 1.026 372 E CA 0.212 56.608 56.400 -0.006 0.000 0.862 372 E CB -0.081 29.643 29.700 0.041 0.000 0.799 372 E HN 0.703 nan 8.360 nan 0.000 0.518 373 E N 0.447 120.655 120.200 0.013 0.000 2.331 373 E HA 0.078 4.386 4.350 -0.071 0.000 0.272 373 E C -0.478 176.127 176.600 0.008 0.000 1.036 373 E CA -0.478 55.951 56.400 0.048 0.000 0.864 373 E CB 0.482 30.203 29.700 0.035 0.000 1.035 373 E HN -0.044 nan 8.360 nan 0.000 0.408 374 F N 3.327 123.218 119.950 -0.097 0.000 2.405 374 F HA 0.180 4.667 4.527 -0.068 0.000 0.358 374 F C 0.428 176.177 175.800 -0.085 0.000 1.151 374 F CA -0.250 57.626 58.000 -0.206 0.000 1.161 374 F CB 0.244 39.106 39.000 -0.230 0.000 1.245 374 F HN 0.189 nan 8.300 nan 0.000 0.545 375 R N 7.873 128.064 120.500 -0.514 0.000 2.487 375 R HA 0.343 4.640 4.340 -0.071 0.000 0.288 375 R C -2.365 173.712 176.300 -0.372 0.000 1.394 375 R CA -1.634 54.274 56.100 -0.321 0.000 1.155 375 R CB 1.048 31.270 30.300 -0.130 0.000 1.156 375 R HN 0.285 nan 8.270 nan 0.000 0.553 376 P HA -0.143 nan 4.420 nan 0.000 0.219 376 P C 0.191 177.451 177.300 -0.066 0.000 1.146 376 P CA 1.052 63.945 63.100 -0.345 0.000 0.808 376 P CB 0.385 31.753 31.700 -0.554 0.000 0.779 377 E N -0.623 119.580 120.200 0.006 0.000 2.267 377 E HA -0.169 4.139 4.350 -0.071 0.000 0.197 377 E C 1.854 178.446 176.600 -0.013 0.000 0.998 377 E CA 0.759 57.195 56.400 0.061 0.000 0.830 377 E CB -0.568 29.178 29.700 0.077 0.000 0.751 377 E HN 0.269 nan 8.360 nan 0.000 0.491 378 R N -0.573 119.874 120.500 -0.088 0.000 2.170 378 R HA -0.142 4.155 4.340 -0.071 0.000 0.242 378 R C 0.866 176.936 176.300 -0.383 0.000 1.145 378 R CA 1.067 57.029 56.100 -0.231 0.000 0.984 378 R CB -0.265 29.823 30.300 -0.352 0.000 0.869 378 R HN 0.217 nan 8.270 nan 0.000 0.455 379 F N 0.031 119.917 119.950 -0.107 0.000 2.639 379 F HA 0.146 4.630 4.527 -0.073 0.000 0.300 379 F C 1.738 177.500 175.800 -0.063 0.000 1.109 379 F CA -0.242 57.689 58.000 -0.114 0.000 1.335 379 F CB 0.232 39.121 39.000 -0.185 0.000 1.014 379 F HN -0.046 nan 8.300 nan 0.000 0.537 380 E N 0.762 120.998 120.200 0.060 0.000 2.085 380 E HA -0.240 4.068 4.350 -0.071 0.000 0.194 380 E C 0.703 177.329 176.600 0.043 0.000 0.994 380 E CA 1.020 57.458 56.400 0.064 0.000 0.801 380 E CB 0.042 29.768 29.700 0.044 0.000 0.743 380 E HN 0.114 nan 8.360 nan 0.000 0.453 381 N N -0.483 118.221 118.700 0.006 0.000 2.776 381 N HA 0.153 4.850 4.740 -0.071 0.000 0.245 381 N C -2.371 173.133 175.510 -0.010 0.000 1.121 381 N CA -1.908 51.140 53.050 -0.002 0.000 0.852 381 N CB 1.171 39.644 38.487 -0.024 0.000 1.142 381 N HN -0.179 nan 8.380 nan 0.000 0.514 382 P HA -0.111 nan 4.420 nan 0.000 0.218 382 P C 0.660 177.969 177.300 0.015 0.000 1.146 382 P CA 1.120 64.253 63.100 0.056 0.000 0.813 382 P CB 0.211 31.970 31.700 0.099 0.000 0.778 383 S N -1.391 114.309 115.700 -0.000 0.000 2.607 383 S HA 0.170 4.597 4.470 -0.071 0.000 0.224 383 S C 1.708 176.277 174.600 -0.051 0.000 0.969 383 S CA 0.531 58.722 58.200 -0.016 0.000 0.927 383 S CB -0.616 62.580 63.200 -0.006 0.000 0.772 383 S HN 0.124 nan 8.310 nan 0.000 0.533 384 A N 1.162 123.934 122.820 -0.081 0.000 2.275 384 A HA 0.397 4.675 4.320 -0.071 0.000 0.212 384 A C 0.579 178.048 177.584 -0.190 0.000 1.201 384 A CA -0.254 51.710 52.037 -0.122 0.000 0.843 384 A CB -0.160 18.766 19.000 -0.124 0.000 0.873 384 A HN 0.447 nan 8.150 nan 0.000 0.492 385 I N 1.675 122.132 120.570 -0.188 0.000 2.396 385 I HA 0.230 4.357 4.170 -0.071 0.000 0.289 385 I C -2.380 173.633 176.117 -0.173 0.000 1.056 385 I CA -2.423 58.716 61.300 -0.269 0.000 1.365 385 I CB -0.050 37.838 38.000 -0.187 0.000 1.407 385 I HN -0.001 nan 8.210 nan 0.000 0.509 386 P HA 0.031 nan 4.420 nan 0.000 0.268 386 P C -0.047 177.210 177.300 -0.071 0.000 1.208 386 P CA -0.320 62.705 63.100 -0.126 0.000 0.777 386 P CB 0.491 32.108 31.700 -0.138 0.000 0.875 387 Q N 1.838 121.586 119.800 -0.087 0.000 2.304 387 Q HA -0.119 4.179 4.340 -0.071 0.000 0.301 387 Q C 0.150 176.085 176.000 -0.109 0.000 1.063 387 Q CA 0.375 56.063 55.803 -0.191 0.000 0.947 387 Q CB -0.032 28.536 28.738 -0.283 0.000 1.201 387 Q HN 0.552 nan 8.270 nan 0.000 0.389 388 H N 0.311 119.455 119.070 0.124 0.000 3.179 388 H HA -0.258 4.255 4.556 -0.072 0.000 0.250 388 H C 0.612 176.050 175.328 0.185 0.000 1.142 388 H CA 0.933 57.070 56.048 0.149 0.000 1.165 388 H CB -1.792 28.036 29.762 0.109 0.000 1.253 388 H HN 0.658 nan 8.280 nan 0.000 0.325 389 A N -0.070 122.906 122.820 0.260 0.000 2.067 389 A HA 0.180 4.457 4.320 -0.071 0.000 0.217 389 A C 0.685 178.654 177.584 0.643 0.000 1.156 389 A CA 0.826 53.048 52.037 0.308 0.000 0.683 389 A CB 0.228 19.233 19.000 0.008 0.000 0.808 389 A HN 0.197 nan 8.150 nan 0.000 0.455 390 F N 0.259 120.466 119.950 0.429 0.000 2.659 390 F HA 0.482 4.965 4.527 -0.073 0.000 0.342 390 F C -0.416 175.661 175.800 0.462 0.000 1.168 390 F CA -0.971 57.323 58.000 0.489 0.000 1.003 390 F CB 1.292 40.565 39.000 0.455 0.000 1.267 390 F HN -0.104 nan 8.300 nan 0.000 0.463 391 K N 7.356 127.916 120.400 0.267 0.000 3.271 391 K HA 0.215 4.493 4.320 -0.071 0.000 0.192 391 K C -2.292 174.264 176.600 -0.073 0.000 1.108 391 K CA -1.195 55.152 56.287 0.100 0.000 0.902 391 K CB 0.974 33.627 32.500 0.254 0.000 0.889 391 K HN 0.323 nan 8.250 nan 0.000 0.520 392 P HA -0.081 nan 4.420 nan 0.000 0.226 392 P C 0.326 177.266 177.300 -0.600 0.000 1.153 392 P CA 0.785 63.610 63.100 -0.458 0.000 0.777 392 P CB 0.046 31.328 31.700 -0.696 0.000 0.794 393 F N -0.131 119.753 119.950 -0.110 0.000 2.684 393 F HA 0.432 4.918 4.527 -0.068 0.000 0.298 393 F C 1.720 177.419 175.800 -0.169 0.000 1.120 393 F CA 0.324 58.271 58.000 -0.089 0.000 1.332 393 F CB -0.005 38.969 39.000 -0.043 0.000 0.986 393 F HN 0.034 nan 8.300 nan 0.000 0.524 394 G N 1.367 110.046 108.800 -0.203 0.000 2.593 394 G HA2 -0.285 3.632 3.960 -0.071 0.000 0.237 394 G HA3 -0.285 3.632 3.960 -0.071 0.000 0.237 394 G C -0.805 173.875 174.900 -0.367 0.000 1.312 394 G CA -0.409 44.282 45.100 -0.681 0.000 0.896 394 G HN 0.417 nan 8.290 nan 0.000 0.574 395 N N 0.519 118.977 118.700 -0.402 0.000 2.310 395 N HA 0.532 5.230 4.740 -0.071 0.000 0.292 395 N C 0.726 176.218 175.510 -0.030 0.000 1.049 395 N CA 1.005 53.994 53.050 -0.103 0.000 0.849 395 N CB 1.536 40.005 38.487 -0.031 0.000 1.532 395 N HN 2.399 nan 8.380 nan 0.000 0.479 396 G N 2.972 111.810 108.800 0.062 0.000 2.566 396 G HA2 -0.386 3.531 3.960 -0.071 0.000 0.280 396 G HA3 -0.386 3.531 3.960 -0.071 0.000 0.280 396 G C 0.650 175.596 174.900 0.076 0.000 1.225 396 G CA 0.700 45.844 45.100 0.075 0.000 0.966 396 G HN 0.777 nan 8.290 nan 0.000 0.560 397 Q N -0.197 119.639 119.800 0.061 0.000 2.369 397 Q HA 0.070 4.367 4.340 -0.071 0.000 0.206 397 Q C 1.763 177.837 176.000 0.123 0.000 0.963 397 Q CA 1.335 57.208 55.803 0.116 0.000 0.894 397 Q CB 0.078 28.855 28.738 0.064 0.000 0.965 397 Q HN 0.420 nan 8.270 nan 0.000 0.475 398 R N 0.712 121.202 120.500 -0.016 0.000 2.515 398 R HA 0.412 4.709 4.340 -0.071 0.000 0.294 398 R C 0.033 176.326 176.300 -0.012 0.000 1.021 398 R CA 0.316 56.394 56.100 -0.036 0.000 1.081 398 R CB 0.080 30.262 30.300 -0.196 0.000 1.263 398 R HN 0.320 nan 8.270 nan 0.000 0.557 399 A N 0.335 123.171 122.820 0.027 0.000 2.327 399 A HA 0.103 4.380 4.320 -0.071 0.000 0.255 399 A C 0.224 177.849 177.584 0.068 0.000 1.099 399 A CA -0.418 51.624 52.037 0.009 0.000 0.801 399 A CB 0.375 19.405 19.000 0.049 0.000 1.062 399 A HN 0.449 nan 8.150 nan 0.000 0.496 400 C N 1.627 120.980 119.300 0.088 0.000 2.648 400 C HA 0.113 4.531 4.460 -0.071 0.000 0.406 400 C C 1.737 176.708 174.990 -0.032 0.000 1.406 400 C CA 0.161 59.229 59.018 0.083 0.000 1.610 400 C CB -2.104 25.788 27.740 0.253 0.000 2.451 400 C HN 0.741 nan 8.230 nan 0.000 0.608 401 I N 4.569 125.069 120.570 -0.116 0.000 2.830 401 I HA 0.048 4.176 4.170 -0.071 0.000 0.263 401 I C 2.020 177.800 176.117 -0.561 0.000 1.230 401 I CA 1.580 62.690 61.300 -0.316 0.000 1.480 401 I CB -0.023 37.718 38.000 -0.432 0.000 1.095 401 I HN 0.928 nan 8.210 nan 0.000 0.455 402 G N -0.209 108.327 108.800 -0.441 0.000 3.141 402 G HA2 -0.106 3.811 3.960 -0.071 0.000 0.218 402 G HA3 -0.106 3.811 3.960 -0.071 0.000 0.218 402 G C 1.250 176.131 174.900 -0.031 0.000 1.170 402 G CA -0.020 44.920 45.100 -0.267 0.000 0.769 402 G HN 0.450 nan 8.290 nan 0.000 0.546 403 Q N -0.017 119.658 119.800 -0.208 0.000 2.061 403 Q HA -0.233 4.064 4.340 -0.071 0.000 0.204 403 Q C 2.351 178.178 176.000 -0.288 0.000 0.984 403 Q CA 1.822 57.256 55.803 -0.615 0.000 0.846 403 Q CB -0.019 28.165 28.738 -0.923 0.000 0.902 403 Q HN 0.389 nan 8.270 nan 0.000 0.421 404 Q N -0.251 119.514 119.800 -0.058 0.000 2.124 404 Q HA -0.111 4.186 4.340 -0.071 0.000 0.202 404 Q C 1.619 177.747 176.000 0.214 0.000 0.977 404 Q CA 1.517 57.370 55.803 0.083 0.000 0.850 404 Q CB -0.455 28.365 28.738 0.137 0.000 0.901 404 Q HN 0.434 nan 8.270 nan 0.000 0.429 405 F N 0.766 120.805 119.950 0.147 0.000 2.075 405 F HA -0.221 4.263 4.527 -0.072 0.000 0.297 405 F C 2.073 177.977 175.800 0.173 0.000 1.113 405 F CA 1.490 59.602 58.000 0.186 0.000 1.218 405 F CB -0.638 38.475 39.000 0.188 0.000 0.984 405 F HN 0.078 nan 8.300 nan 0.000 0.472 406 A N 0.527 123.618 122.820 0.452 0.000 1.892 406 A HA -0.204 4.073 4.320 -0.071 0.000 0.218 406 A C 2.299 180.029 177.584 0.243 0.000 1.188 406 A CA 2.141 54.393 52.037 0.358 0.000 0.631 406 A CB -1.299 17.925 19.000 0.374 0.000 0.822 406 A HN 0.511 nan 8.150 nan 0.000 0.447 407 L N -2.116 119.221 121.223 0.190 0.000 2.156 407 L HA -0.135 4.162 4.340 -0.071 0.000 0.208 407 L C 2.604 179.546 176.870 0.120 0.000 1.095 407 L CA 1.540 56.474 54.840 0.157 0.000 0.770 407 L CB -0.594 41.535 42.059 0.116 0.000 0.914 407 L HN 0.611 nan 8.230 nan 0.000 0.439 408 H N 0.269 119.365 119.070 0.043 0.000 2.326 408 H HA -0.225 4.288 4.556 -0.071 0.000 0.301 408 H C 2.181 177.505 175.328 -0.006 0.000 1.081 408 H CA 2.044 58.101 56.048 0.015 0.000 1.334 408 H CB 0.232 30.007 29.762 0.022 0.000 1.385 408 H HN 0.308 nan 8.280 nan 0.000 0.504 409 E N 0.338 120.541 120.200 0.005 0.000 2.058 409 E HA -0.172 4.136 4.350 -0.071 0.000 0.194 409 E C 2.234 178.836 176.600 0.003 0.000 0.997 409 E CA 1.656 58.034 56.400 -0.036 0.000 0.801 409 E CB -0.582 29.123 29.700 0.007 0.000 0.746 409 E HN 0.507 nan 8.360 nan 0.000 0.450 410 A N -0.288 122.571 122.820 0.064 0.000 1.930 410 A HA -0.128 4.150 4.320 -0.071 0.000 0.217 410 A C 2.459 180.071 177.584 0.047 0.000 1.175 410 A CA 1.953 54.042 52.037 0.086 0.000 0.627 410 A CB -0.966 18.118 19.000 0.141 0.000 0.815 410 A HN 0.397 nan 8.150 nan 0.000 0.443 411 T N 0.075 114.630 114.554 0.001 0.000 2.770 411 T HA -0.092 4.216 4.350 -0.071 0.000 0.263 411 T C 1.857 176.527 174.700 -0.050 0.000 1.039 411 T CA 1.356 63.444 62.100 -0.021 0.000 1.142 411 T CB -0.396 68.436 68.868 -0.060 0.000 0.868 411 T HN 0.336 nan 8.240 nan 0.000 0.435 412 L N 1.563 122.703 121.223 -0.139 0.000 1.971 412 L HA -0.104 4.193 4.340 -0.071 0.000 0.215 412 L C 2.412 179.271 176.870 -0.019 0.000 1.072 412 L CA 1.812 56.586 54.840 -0.111 0.000 0.758 412 L CB -0.931 41.016 42.059 -0.186 0.000 0.889 412 L HN 0.083 nan 8.230 nan 0.000 0.433 413 V N -0.719 119.191 119.914 -0.007 0.000 2.307 413 V HA -0.240 3.838 4.120 -0.071 0.000 0.245 413 V C 2.491 178.633 176.094 0.080 0.000 1.045 413 V CA 1.632 63.947 62.300 0.025 0.000 1.024 413 V CB -0.671 31.165 31.823 0.022 0.000 0.651 413 V HN 0.517 nan 8.190 nan 0.000 0.449 414 L N 1.347 122.625 121.223 0.091 0.000 2.046 414 L HA -0.048 4.249 4.340 -0.071 0.000 0.208 414 L C 2.372 179.332 176.870 0.151 0.000 1.077 414 L CA 2.427 57.344 54.840 0.130 0.000 0.747 414 L CB -1.406 40.724 42.059 0.120 0.000 0.896 414 L HN 0.289 nan 8.230 nan 0.000 0.432 415 G N -0.698 108.167 108.800 0.109 0.000 2.491 415 G HA2 -0.341 3.576 3.960 -0.071 0.000 0.218 415 G HA3 -0.341 3.576 3.960 -0.071 0.000 0.218 415 G C 1.558 176.542 174.900 0.140 0.000 1.180 415 G CA 1.279 46.445 45.100 0.109 0.000 0.774 415 G HN 0.432 nan 8.290 nan 0.000 0.562 416 M N -0.300 119.389 119.600 0.149 0.000 2.117 416 M HA 0.006 4.443 4.480 -0.071 0.000 0.262 416 M C 2.773 179.282 176.300 0.348 0.000 1.065 416 M CA 1.461 56.900 55.300 0.233 0.000 1.114 416 M CB -0.367 32.342 32.600 0.182 0.000 1.361 416 M HN 0.200 nan 8.290 nan 0.000 0.408 417 M N -0.010 119.817 119.600 0.377 0.000 2.108 417 M HA -0.214 4.224 4.480 -0.071 0.000 0.261 417 M C 2.006 178.737 176.300 0.717 0.000 1.066 417 M CA 1.615 57.322 55.300 0.677 0.000 1.107 417 M CB -0.440 32.529 32.600 0.614 0.000 1.356 417 M HN 0.269 nan 8.290 nan 0.000 0.406 418 L N -0.452 121.046 121.223 0.460 0.000 2.313 418 L HA -0.138 4.159 4.340 -0.071 0.000 0.214 418 L C 2.487 179.482 176.870 0.208 0.000 1.119 418 L CA 0.838 55.910 54.840 0.387 0.000 0.809 418 L CB -0.521 41.701 42.059 0.272 0.000 0.933 418 L HN 0.308 nan 8.230 nan 0.000 0.449 419 K N -0.666 119.793 120.400 0.099 0.000 2.062 419 K HA -0.150 4.127 4.320 -0.071 0.000 0.205 419 K C 1.937 178.362 176.600 -0.291 0.000 1.051 419 K CA 1.160 57.369 56.287 -0.130 0.000 0.941 419 K CB 0.075 32.423 32.500 -0.252 0.000 0.719 419 K HN 0.377 nan 8.250 nan 0.000 0.440 420 H N -1.627 117.376 119.070 -0.112 0.000 2.595 420 H HA 0.151 4.664 4.556 -0.072 0.000 0.265 420 H C -0.272 174.555 175.328 -0.835 0.000 0.953 420 H CA 0.426 56.162 56.048 -0.520 0.000 1.197 420 H CB 0.477 29.794 29.762 -0.742 0.000 1.438 420 H HN 0.013 nan 8.280 nan 0.000 0.531 421 F N 0.378 120.351 119.950 0.039 0.000 2.599 421 F HA 0.291 4.776 4.527 -0.069 0.000 0.311 421 F C -0.042 175.570 175.800 -0.313 0.000 1.076 421 F CA -1.184 56.675 58.000 -0.235 0.000 0.937 421 F CB 1.642 40.291 39.000 -0.585 0.000 1.282 421 F HN -0.237 nan 8.300 nan 0.000 0.460 422 D N 0.960 121.283 120.400 -0.127 0.000 2.193 422 D HA 0.432 5.029 4.640 -0.071 0.000 0.249 422 D C -1.107 174.990 176.300 -0.339 0.000 1.034 422 D CA 0.060 54.002 54.000 -0.096 0.000 0.902 422 D CB 1.758 42.551 40.800 -0.012 0.000 1.182 422 D HN 0.166 nan 8.370 nan 0.000 0.436 423 F N 0.464 120.468 119.950 0.089 0.000 2.508 423 F HA 0.275 4.759 4.527 -0.071 0.000 0.325 423 F C 0.623 176.436 175.800 0.022 0.000 1.090 423 F CA -0.803 57.214 58.000 0.028 0.000 0.945 423 F CB 2.039 41.063 39.000 0.040 0.000 1.156 423 F HN 0.098 nan 8.300 nan 0.000 0.463 424 E N 1.609 121.910 120.200 0.168 0.000 2.224 424 E HA 0.140 4.447 4.350 -0.071 0.000 0.265 424 E C -1.614 175.092 176.600 0.177 0.000 0.878 424 E CA -0.724 55.753 56.400 0.129 0.000 0.759 424 E CB 1.442 31.180 29.700 0.062 0.000 1.164 424 E HN 0.566 nan 8.360 nan 0.000 0.414 425 D N 3.714 124.213 120.400 0.164 0.000 2.558 425 D HA -0.033 4.564 4.640 -0.071 0.000 0.221 425 D C 0.984 177.357 176.300 0.122 0.000 1.143 425 D CA -0.047 54.054 54.000 0.168 0.000 1.010 425 D CB 0.066 40.947 40.800 0.135 0.000 1.068 425 D HN 0.561 nan 8.370 nan 0.000 0.511 426 H N 1.002 120.073 119.070 0.002 0.000 2.524 426 H HA -0.044 4.473 4.556 -0.064 0.000 0.282 426 H C 1.027 176.346 175.328 -0.014 0.000 1.016 426 H CA 1.315 57.353 56.048 -0.017 0.000 1.270 426 H CB -0.585 29.148 29.762 -0.049 0.000 1.394 426 H HN 0.326 nan 8.280 nan 0.000 0.568 427 T N -2.532 111.739 114.554 -0.472 0.000 3.069 427 T HA 0.038 4.346 4.350 -0.071 0.000 0.252 427 T C 0.560 175.204 174.700 -0.092 0.000 1.053 427 T CA 0.059 61.972 62.100 -0.312 0.000 0.964 427 T CB -0.571 68.078 68.868 -0.365 0.000 1.005 427 T HN 0.312 nan 8.240 nan 0.000 0.532 428 N N 1.448 120.132 118.700 -0.027 0.000 2.667 428 N HA -0.239 4.459 4.740 -0.071 0.000 0.263 428 N C -0.538 175.006 175.510 0.057 0.000 1.038 428 N CA 0.171 53.234 53.050 0.022 0.000 0.749 428 N CB -2.264 36.219 38.487 -0.006 0.000 0.892 428 N HN 0.784 nan 8.380 nan 0.000 0.546 429 Y N 0.785 121.086 120.300 0.001 0.000 2.717 429 Y HA 0.116 4.656 4.550 -0.017 0.000 0.330 429 Y C 0.729 176.658 175.900 0.049 0.000 1.217 429 Y CA 0.068 58.191 58.100 0.040 0.000 1.506 429 Y CB 0.455 39.029 38.460 0.189 0.000 1.268 429 Y HN 0.387 nan 8.280 nan 0.000 0.561 430 E N 6.647 126.455 120.200 -0.654 0.000 2.146 430 E HA 0.277 4.584 4.350 -0.071 0.000 0.282 430 E C -1.303 174.608 176.600 -1.149 0.000 0.989 430 E CA -1.040 54.972 56.400 -0.647 0.000 0.799 430 E CB 0.624 30.126 29.700 -0.330 0.000 1.088 430 E HN 0.747 nan 8.360 nan 0.000 0.397 431 L N 4.957 125.682 121.223 -0.831 0.000 2.513 431 L HA 0.139 4.436 4.340 -0.071 0.000 0.272 431 L C -0.848 175.721 176.870 -0.501 0.000 1.187 431 L CA 0.893 55.259 54.840 -0.791 0.000 0.895 431 L CB 0.611 42.289 42.059 -0.636 0.000 1.147 431 L HN 0.525 nan 8.230 nan 0.000 0.483 432 D N 5.653 125.837 120.400 -0.359 0.000 2.542 432 D HA 0.295 4.892 4.640 -0.071 0.000 0.252 432 D C -0.819 175.360 176.300 -0.202 0.000 1.222 432 D CA -0.231 53.636 54.000 -0.221 0.000 0.895 432 D CB 0.777 41.501 40.800 -0.128 0.000 1.207 432 D HN 0.489 nan 8.370 nan 0.000 0.558 433 I N 3.655 124.075 120.570 -0.250 0.000 2.291 433 I HA 0.184 4.312 4.170 -0.071 0.000 0.290 433 I C 0.738 176.769 176.117 -0.143 0.000 1.050 433 I CA -0.629 60.524 61.300 -0.245 0.000 1.245 433 I CB 0.877 38.627 38.000 -0.417 0.000 1.405 433 I HN 0.101 nan 8.210 nan 0.000 0.478 434 K N 7.015 127.354 120.400 -0.102 0.000 2.218 434 K HA 0.311 4.588 4.320 -0.071 0.000 0.276 434 K C -0.524 176.060 176.600 -0.027 0.000 1.022 434 K CA -0.324 55.929 56.287 -0.057 0.000 0.946 434 K CB 0.873 33.346 32.500 -0.046 0.000 1.000 434 K HN 0.524 nan 8.250 nan 0.000 0.468 435 E N 2.671 122.865 120.200 -0.010 0.000 2.176 435 E HA 0.180 4.488 4.350 -0.071 0.000 0.267 435 E C -0.433 176.182 176.600 0.026 0.000 0.893 435 E CA -0.612 55.797 56.400 0.016 0.000 0.761 435 E CB 2.051 31.761 29.700 0.017 0.000 1.133 435 E HN 0.864 nan 8.360 nan 0.000 0.409 436 T N -0.635 113.945 114.554 0.043 0.000 2.101 436 T HA 0.134 4.441 4.350 -0.071 0.000 0.186 436 T C 0.945 175.693 174.700 0.081 0.000 0.743 436 T CA -0.613 61.521 62.100 0.057 0.000 1.232 436 T CB -0.168 68.732 68.868 0.055 0.000 2.686 436 T HN 0.243 nan 8.240 nan 0.000 0.449 437 L N 2.386 123.671 121.223 0.104 0.000 2.275 437 L HA 0.249 4.546 4.340 -0.071 0.000 0.215 437 L C 1.018 177.952 176.870 0.107 0.000 1.119 437 L CA 1.695 56.613 54.840 0.130 0.000 0.790 437 L CB -0.929 41.234 42.059 0.174 0.000 0.919 437 L HN 1.021 nan 8.230 nan 0.000 0.443 438 T N -3.716 110.885 114.554 0.078 0.000 2.773 438 T HA 0.578 4.886 4.350 -0.071 0.000 0.278 438 T C -0.376 174.375 174.700 0.086 0.000 1.011 438 T CA -0.902 61.243 62.100 0.076 0.000 1.014 438 T CB 1.208 70.101 68.868 0.041 0.000 1.293 438 T HN -0.035 nan 8.240 nan 0.000 0.554 439 L N 0.787 122.091 121.223 0.134 0.000 2.334 439 L HA 0.792 5.089 4.340 -0.071 0.000 0.273 439 L C -0.375 176.632 176.870 0.228 0.000 1.013 439 L CA -1.091 53.858 54.840 0.183 0.000 0.816 439 L CB 1.839 44.049 42.059 0.252 0.000 1.278 439 L HN 0.948 nan 8.230 nan 0.000 0.431 440 K N 1.112 121.548 120.400 0.060 0.000 2.575 440 K HA 0.503 4.781 4.320 -0.071 0.000 0.279 440 K C -3.032 173.282 176.600 -0.477 0.000 0.969 440 K CA -1.659 54.471 56.287 -0.263 0.000 0.868 440 K CB 2.299 34.701 32.500 -0.164 0.000 1.457 440 K HN 0.134 nan 8.250 nan 0.000 0.426 441 P HA 0.070 nan 4.420 nan 0.000 0.266 441 P C -0.895 176.274 177.300 -0.218 0.000 1.586 441 P CA 0.024 62.784 63.100 -0.567 0.000 1.088 441 P CB 0.630 31.812 31.700 -0.862 0.000 1.584 442 E N 2.728 122.862 120.200 -0.109 0.000 2.465 442 E HA 0.193 4.500 4.350 -0.071 0.000 0.260 442 E C 1.174 177.806 176.600 0.053 0.000 0.980 442 E CA 0.637 57.017 56.400 -0.034 0.000 0.927 442 E CB -0.311 29.374 29.700 -0.026 0.000 0.934 442 E HN 0.699 nan 8.360 nan 0.000 0.459 443 G N 4.027 112.826 108.800 -0.001 0.000 2.148 443 G HA2 -0.322 3.596 3.960 -0.071 0.000 0.254 443 G HA3 -0.322 3.596 3.960 -0.071 0.000 0.254 443 G C -0.070 174.733 174.900 -0.160 0.000 0.981 443 G CA 0.145 45.250 45.100 0.009 0.000 0.670 443 G HN 0.559 nan 8.290 nan 0.000 0.528 444 F N 2.086 121.651 119.950 -0.642 0.000 2.543 444 F HA 0.498 4.983 4.527 -0.070 0.000 0.375 444 F C 0.578 176.076 175.800 -0.504 0.000 1.075 444 F CA -0.706 56.622 58.000 -1.120 0.000 1.225 444 F CB 0.796 39.192 39.000 -1.007 0.000 1.099 444 F HN 0.605 nan 8.300 nan 0.000 0.561 445 V N 5.694 125.210 119.914 -0.664 0.000 3.007 445 V HA 0.912 4.989 4.120 -0.071 0.000 0.311 445 V C -0.875 174.982 176.094 -0.394 0.000 1.120 445 V CA -0.585 61.447 62.300 -0.447 0.000 0.980 445 V CB 1.047 32.789 31.823 -0.135 0.000 1.033 445 V HN 0.953 nan 8.190 nan 0.000 0.429 446 V N -0.132 119.627 119.914 -0.259 0.000 3.206 446 V HA 0.730 4.808 4.120 -0.071 0.000 0.305 446 V C -0.847 175.104 176.094 -0.239 0.000 1.257 446 V CA -1.053 61.179 62.300 -0.113 0.000 1.057 446 V CB 2.109 33.798 31.823 -0.223 0.000 1.075 446 V HN 1.014 nan 8.190 nan 0.000 0.443 447 K N 1.144 121.386 120.400 -0.263 0.000 2.182 447 K HA 0.865 5.142 4.320 -0.071 0.000 0.262 447 K C -0.602 175.825 176.600 -0.289 0.000 0.957 447 K CA -0.318 55.751 56.287 -0.363 0.000 0.842 447 K CB 2.117 34.383 32.500 -0.389 0.000 1.099 447 K HN 1.161 nan 8.250 nan 0.000 0.438 448 A N 1.762 124.328 122.820 -0.423 0.000 2.318 448 A HA 0.602 4.879 4.320 -0.071 0.000 0.317 448 A C -0.645 176.777 177.584 -0.270 0.000 1.159 448 A CA -0.801 50.903 52.037 -0.556 0.000 0.799 448 A CB 0.916 19.331 19.000 -0.975 0.000 1.194 448 A HN 0.663 nan 8.150 nan 0.000 0.479 449 K N 1.396 121.704 120.400 -0.154 0.000 2.240 449 K HA 0.667 4.945 4.320 -0.071 0.000 0.271 449 K C 0.293 176.957 176.600 0.106 0.000 1.018 449 K CA 0.030 56.309 56.287 -0.013 0.000 0.874 449 K CB 1.125 33.603 32.500 -0.037 0.000 1.098 449 K HN 1.350 nan 8.250 nan 0.000 0.458 450 S N 1.469 117.274 115.700 0.174 0.000 2.537 450 S HA 0.040 4.467 4.470 -0.071 0.000 0.286 450 S C 0.724 175.295 174.600 -0.048 0.000 1.299 450 S CA 0.030 58.264 58.200 0.057 0.000 1.067 450 S CB 0.279 63.510 63.200 0.053 0.000 0.864 450 S HN 0.617 nan 8.310 nan 0.000 0.494 451 K N 2.507 122.828 120.400 -0.132 0.000 2.487 451 K HA 0.081 4.358 4.320 -0.071 0.000 0.192 451 K C -0.035 176.517 176.600 -0.081 0.000 1.027 451 K CA -0.017 56.211 56.287 -0.098 0.000 1.054 451 K CB 0.013 32.438 32.500 -0.125 0.000 0.824 451 K HN 0.561 nan 8.250 nan 0.000 0.510 452 K N 0.655 121.007 120.400 -0.079 0.000 3.150 452 K HA -0.191 4.086 4.320 -0.071 0.000 0.267 452 K C -0.625 175.956 176.600 -0.033 0.000 1.028 452 K CA 0.841 57.101 56.287 -0.045 0.000 0.753 452 K CB -2.175 30.307 32.500 -0.030 0.000 1.288 452 K HN 0.293 nan 8.250 nan 0.000 0.473 453 I N 1.198 121.757 120.570 -0.017 0.000 2.359 453 I HA 0.199 4.327 4.170 -0.071 0.000 0.294 453 I C -1.757 174.417 176.117 0.095 0.000 0.987 453 I CA -2.490 58.807 61.300 -0.006 0.000 1.225 453 I CB 1.182 39.097 38.000 -0.141 0.000 1.366 453 I HN -0.129 nan 8.210 nan 0.000 0.466 454 P HA 0.086 nan 4.420 nan 0.000 0.263 454 P C -0.778 176.586 177.300 0.107 0.000 1.175 454 P CA 0.258 63.389 63.100 0.052 0.000 0.761 454 P CB 0.626 32.341 31.700 0.026 0.000 0.794 455 L N 0.000 121.231 121.223 0.013 0.000 2.949 455 L HA 0.000 4.297 4.340 -0.071 0.000 0.249 455 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 455 L CB 0.000 41.893 42.059 -0.277 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502